948592-80-1 (2-氨基-5-甲基苯硼酸频那醇酯,2-Amino-5-methylphenyboronic Acid Pinacol Ester)

CAS号:
948592-80-1
中文名称:
2-氨基-5-甲基苯硼酸频那醇酯
英文名称:
2-Amino-5-methylphenyboronic Acid Pinacol Ester
安全信息:
分子式:
C13H20BNO2
分子量:
233.11440372467

2-氨基-5-甲基苯硼酸频那醇酯(948592-80-1)名称与标识符

名称

中文别名:
2-氨基-5-甲基苯硼酸频那醇酯;4-甲基-2-(4,4,5,5-四甲基-1,3,2-二氧杂硼杂环戊烷-2-基)苯胺;
英文别名:
4-Methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;2-Amino-5-methylphenyboronic acid, pinacol ester;2-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-4-methylphenylamine;2-Amino-5-methylbenzeneboronic acid,pinacol ester;2-amino-5-methylphenylboronic acid pinacolate ester;4-Methyl-2-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenylamine;4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenamine;BESTIPHARMA 525-084;4-Methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenamine (ACI);2-(2-Amino-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-Amino-5-methylbenzeneboronic acid pinacol ester;2-Amino-5-methylphenylboronic acid pinacol ester;4-Methylaniline-2-boronic acid pinacolato ester;948592-80-1;2-Amino-5-methylphenyboronic acid, pinacol ester, AldrichCPR;DTXSID60590351;2-Amino-5-methylphenyboronic acid pinacol ester;AKOS015893487;SCHEMBL3191098;4-Methylaniline-2-boronic acid pinacol ester;2-Amino-5-methylbenzeneboronic acid, pinacol ester;EN300-7390340;AB29207;W16868;LOOBNTHIWCHTCR-UHFFFAOYSA-N;MFCD06795664;CS-0037883;AS-55680;4-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;

标识符

MDL:
MFCD06795664
InChIKey:
LOOBNTHIWCHTCR-UHFFFAOYSA-N
Inchi:
1S/C13H20BNO2/c1-9-6-7-11(15)10(8-9)14-16-12(2,3)13(4,5)17-14/h6-8H,15H2,1-5H3
SMILES:
O1C(C)(C)C(C)(C)OB1C1C(N)=CC=C(C)C=1

2-氨基-5-甲基苯硼酸频那醇酯(948592-80-1)物化性质

实验特性

  • LogP : 2.45760
  • PSA : 44.48000

计算特性

  • 精确分子量 : 233.15900
  • 氢键供体数量 : 1
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 1
  • 同位素质量 : 233.1587090g/mol
  • 重原子数量 : 17
  • 复杂度 : 277
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 拓扑分子极性表面积 : 44.5Ų

2-氨基-5-甲基苯硼酸频那醇酯(948592-80-1)安全信息

2-氨基-5-甲基苯硼酸频那醇酯(948592-80-1)推荐厂家 更多厂家(13)

2-氨基-5-甲基苯硼酸频那醇酯(948592-80-1)合成路线

合成路线:1 步
反应条件:
参考文献:
Palladium-Catalyzed Four-Component Cascade Imidoyl-Carbamoylation of Unactivated Alkenes
Cheng, Sidi; Luo, Yu; Yu, Ting; Li, Jing; Gan, Chunfang; et al, ACS Catalysis, 2022, 12(2), 837-845
合成路线:1 步
反应条件:
参考文献:
Preparation of macrocycles with aromatic p2' groups as factor XIa inhibitors
, World Intellectual Property Organization, , ,
合成路线:1 步
反应条件:
参考文献:
Preparation of macrocycles with heterocyclic p2' groups as factor XIa inhibitors
, World Intellectual Property Organization, , ,
合成路线:1 步
反应条件:
参考文献:
Efficient Synthesis of 3H-Indoles Enabled by the Lead-Mediated α-Arylation of β-Ketoesters or γ-Lactams Using Aryl Azides
Zhou, Fei; Driver, Tom G., Organic Letters, 2014, 16(11), 2916-2919
合成路线:1 步
反应条件:
参考文献:
Regiodivergent Synthesis of 11H-Indolo[3,2-c]quinolines and Neocryptolepine from a Common Starting Material
Haaheim, Katja S.; Lund, Bjarte Aarmo; Sydnes, Magne O., European Journal of Organic Chemistry, 2023, 26(13),
合成路线:1 步
反应条件:
参考文献:
Method for the preparation of homologous ligand iridium complexes containing DMP as a ligand structure using microwave for phosphorescent light-emitting devices
, Korea, , ,
合成路线:1 步
反应条件:
参考文献:
Microwave assisted synthesis of phenanthridine derivatives via Suzuki coupling and condensation
Dende, Satheesh Kumar; Korupolu, Raghu Babu; Doddipalla, Raju; Leleti, Krishnakanth Reddy, Results in Chemistry, 2021, 3,
合成路线:1 步
反应条件:
参考文献:
I(III)-Catalyzed Oxidative Cyclization-Migration Tandem Reactions of Unactivated Anilines
Deng, Tianning; Shi, Emily; Thomas, Elana; Driver, Tom G., Organic Letters, 2020, 22(22), 9102-9106
合成路线:1 步
反应条件:
参考文献:
Oxidation of Non-Activated Anilines to Generate N-Aryl Nitrenoids
Deng, Tianning; Mazumdar, Wrickban; Ford, Russell L.; Jana, Navendu ; Izar, Ragda; et al, Journal of the American Chemical Society, 2020, 142(9), 4456-4463
合成路线:1 步
反应条件:
参考文献:
New synthetic approach to paullones and characterization of their SIRT1 inhibitory activity
Soto, Sara; Vaz, Esther; Dell'Aversana, Carmela; Alvarez, Rosana; Altucci, Lucia; et al, Organic & Biomolecular Chemistry, 2012, 10(10), 2101-2112
合成路线:1 步
反应条件:
参考文献:
Rh2(II)-Catalyzed Ester Migration to Afford 3H-Indoles from Trisubstituted Styryl Azides
Kong, Chen; Driver, Tom G., Organic Letters, 2015, 17(4), 802-805
合成路线:1 步
反应条件:
参考文献:
Control of the Chemoselectivity of Metal N-Aryl Nitrene Reactivity: C-H Bond Amination versus Electrocyclization
Kong, Chen; Jana, Navendu; Jones, Crystalann; Driver, Tom G., Journal of the American Chemical Society, 2016, 138(40), 13271-13280
合成路线:1 步
反应条件:
参考文献:
Development of a Suzuki Cross-Coupling Reaction between 2-Azidoarylboronic Pinacolate Esters and Vinyl Triflates To Enable the Synthesis of [2,3]-Fused Indole Heterocycles
Jana, Navendu; Nguyen, Quyen; Driver, Tom G., Journal of Organic Chemistry, 2014, 79(6), 2781-2791
合成路线:1 步
反应条件:
参考文献:
Rh2(II)-Catalyzed Selective Aminomethylene Migration from Styryl Azides
Kong, Chen; Jana, Navendu; Driver, Tom G., Organic Letters, 2013, 15(4), 824-827
合成路线:1 步
反应条件:
参考文献:
Rh2(II)-Catalyzed intramolecular aliphatic C-H bond amination reactions using aryl azides as the N-atom source
Nguyen, Quyen; Sun, Ke; Driver, Tom G., Journal of the American Chemical Society, 2012, 134(17), 7262-7265
合成路线:1 步
反应条件:
参考文献:
Regioselective intramolecular electrophilic substitution reactions involving π-deficient pyridine substrates: a new entry to pyridoquinazolines and benzo[h][1,6]naphthyridines
Agarwal, Piyush K.; Saifuddin, Mohammad; Kundu, Bijoy, Tetrahedron, 2010, 66(4), 862-870

2-氨基-5-甲基苯硼酸频那醇酯(948592-80-1)上下游

2-氨基-5-甲基苯硼酸频那醇酯(948592-80-1) MSDS

基础信息


SECTION 1: Identification of the substance/mixture and of the company/undertaking
  Product identifiers
    Product name        : 2-Amino-5-methylphenyboronic acid, pinacol ester    
    REACH No.        : A registration number is not available for this substance as the substance    
    or its uses are exempted from registration, the annual tonnage does not
    require a registration or the registration is envisaged for a later
    registration deadline.
    CAS-No.        : 948592-80-1    
  Relevant identified uses of the substance or mixture and uses advised against
    Identified uses        : Laboratory chemicals, Manufacture of substances    
  
  

SECTION 2: Hazards identification
  Classification of the substance or mixture
    Not a hazardous substance or mixture according to Regulation (EC) No. 1272/2008.
    Not a hazardous substance or mixture according to EC-directives 67/548/EEC or 1999/45/EC.
  Label elements
    The product does not need to be labelled in accordance with EC directives or respective national laws.
  Other hazards - none

SECTION 3: Composition/information on ingredients
  Substances
    Formula        : C13H20BNO2    
    Molecular Weight        : 233,11 g/mol    
    CAS-No.        : 948592-80-1    
    No components need to be disclosed according to the applicable regulations.

SECTION 4: First aid measures
  Description of first aid measures
  If inhaled
    If breathed in, move person into fresh air. If not breathing, give artificial respiration.
  In case of skin contact
    Wash off with soap and plenty of water.
  In case of eye contact
    Flush eyes with water as a precaution.
  If swallowed
    Never give anything by mouth to an unconscious person. Rinse mouth with water.
  Most important symptoms and effects, both acute and delayed
    The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
    section 11
  Indication of any immediate medical attention and special treatment needed
    no data available

SECTION 5: Firefighting measures
  Extinguishing media
  Suitable extinguishing media
    Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
  Special hazards arising from the substance or mixture
    no data available
  Advice for firefighters
    Wear self contained breathing apparatus for fire fighting if necessary.
  Further information
    no data available

SECTION 6: Accidental release measures
  Personal precautions, protective equipment and emergency procedures
    Avoid dust formation. Avoid breathing vapours, mist or gas.
    For personal protection see section 8.
  Environmental precautions
    Do not let product enter drains.
  Methods and materials for containment and cleaning up
    Sweep up and shovel. Keep in suitable, closed containers for disposal.
  Reference to other sections
    For disposal see section 13.

SECTION 7: Handling and storage
  Precautions for safe handling
    Provide appropriate exhaust ventilation at places where dust is formed.
    For precautions see section 2.2.
  Conditions for safe storage, including any incompatibilities
    Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
  Specific end use(s)
    Apart from the uses mentioned in section 1.2 no other specific uses are stipulated

SECTION 8: Exposure controls/personal protection
  Control parameters
  Components with workplace control parameters
  Exposure controls
  Appropriate engineering controls
    General industrial hygiene practice.
  Personal protective equipment
  Eye/face protection
    Use equipment for eye protection tested and approved under appropriate government standards
    such as NIOSH (US) or EN 166(EU).
  Skin protection
    Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
    (without touching glove's outer surface) to avoid skin contact with this product. Dispose of
    contaminated gloves after use in accordance with applicable laws and good laboratory practices.
    Wash and dry hands.
    The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
    the standard EN 374 derived from it.
  Body Protection
    Choose body protection in relation to its type, to the concentration and amount of dangerous
    substances, and to the specific work-place., The type of protective equipment must be selected
    according to the concentration and amount of the dangerous substance at the specific workplace.
  Respiratory protection
    Respiratory protection is not required. Where protection from nuisance levels of dusts are desired,
    use type N95 (US) or type P1 (EN 143) dust masks. Use respirators and components tested and
    approved under appropriate government standards such as NIOSH (US) or CEN (EU).
  Control of environmental exposure
    Do not let product enter drains.

SECTION 9: Physical and chemical properties
  Information on basic physical and chemical properties
    a) Appearance        Form: solid    
    b) Odour        no data available    
    c) Odour Threshold        no data available    
    d) pH        no data available    
    e) Melting point/freezing        no data available    
    point
    f) Initial boiling point and no data available
    boiling range
    g) Flash point        no data available    
    h) Evapouration rate        no data available    
    i) Flammability (solid, gas) no data available
    j) Upper/lower        no data available    
    flammability or
    explosive limits
    k) Vapour pressure        no data available    
    l) Vapour density        no data available    
    m) Relative density        no data available    
    n) Water solubility        no data available    
    o) Partition coefficient: n- log Pow: 3,362
    octanol/water
    p) Auto-ignition        no data available    
    temperature
    q) Decomposition        no data available    
    temperature
    r) Viscosity        no data available    
    s) Explosive properties        no data available    
    t) Oxidizing properties        no data available    
  Other safety information
    no data available

SECTION 10: Stability and reactivity
  Reactivity
    no data available
  Chemical stability
    Stable under recommended storage conditions.
  Possibility of hazardous reactions
    no data available
  Conditions to avoid
    no data available
  Incompatible materials
    Strong oxidizing agents
  Hazardous decomposition products
    Other decomposition products - no data available
    In the event of fire: see section 5

SECTION 11: Toxicological information
  Information on toxicological effects
  Acute toxicity
    no data available
    no data available
  Skin corrosion/irritation
    no data available
    no data available
  Serious eye damage/eye irritation
    no data available
    no data available
  Respiratory or skin sensitisation
    no data available
    no data available
  Germ cell mutagenicity
    no data available
    no data available
  Carcinogenicity
    IARC:        No component of this product present at levels greater than or equal to 0.1% is identified as    
    probable, possible or confirmed human carcinogen by IARC.
  Reproductive toxicity
    no data available
    no data available
  Specific target organ toxicity - single exposure
    no data available
  Specific target organ toxicity - repeated exposure
    no data available
  Aspiration hazard
    no data available
  Additional Information
    RTECS: Not available
    To the best of our knowledge, the chemical, physical, and toxicological properties have not been
    thoroughly investigated.
    To the best of our knowledge, the chemical, physical, and toxicological properties have not been
    thoroughly investigated.

SECTION 12: Ecological information
  Toxicity
    no data available
    no data available
  Persistence and degradability
    no data available
  Bioaccumulative potential
    no data available
  Mobility in soil
    no data available
  Results of PBT and vPvB assessment
    PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
  Other adverse effects
    no data available
    no data available

SECTION 13: Disposal considerations
  Waste treatment methods
  Product
    Offer surplus and non-recyclable solutions to a licensed disposal company.
  Contaminated packaging
    Dispose of as unused product.

SECTION 14: Transport information
  UN number
    ADR/RID: -        IMDG: -        IATA: -    
  UN proper shipping name
    ADR/RID: Not dangerous goods
    IMDG: Not dangerous goods
    IATA:        Not dangerous goods    
  Transport hazard class(es)
    ADR/RID: -        IMDG: -        IATA: -    
  Packaging group
    ADR/RID: -        IMDG: -        IATA: -    
  Environmental hazards
    ADR/RID: no        IMDG Marine pollutant: no        IATA: no    
  Special precautions for user
    no data available



SECTION 15 - REGULATORY INFORMATION
N/A


SECTION 16 - ADDITIONAL INFORMATION
N/A