270065-77-5 (N-叔丁氧羰基-(S)-3-氨基-4-(3-三氟甲基苯基)丁酸,Boc-(S)-3-Amino-4-(3-trifluoromethyl-phenyl)-butyric acid)

CAS号:
270065-77-5
中文名称:
N-叔丁氧羰基-(S)-3-氨基-4-(3-三氟甲基苯基)丁酸
英文名称:
Boc-(S)-3-Amino-4-(3-trifluoromethyl-phenyl)-butyric acid
分子式:
C16H20F3NO4
分子量:
347.329515457153

N-叔丁氧羰基-(S)-3-氨基-4-(3-三氟甲基苯基)丁酸(270065-77-5)名称与标识符

名称

中文别名:
Boc-(S)-3-氨基-4-(3-三氟甲基苯基)-丁酸;1,3-二甲基-2-苯基-2-磷杂咪唑烷;BOC-(S)-3-氨基-4-(3-三氟甲苯基)丁酸;Boc-(s)-3-氨基-4-(3-三氟甲基苯基)丁酸;BOC-L-Β-3-氨基-4-(3-三氟甲基苯基)-丁酸;N-叔丁氧羰基-(S)-3-氨基-4-(3-三氟甲基苯基)丁酸;(S)-3-(Boc-氨基)-4-[3-(三氟甲基)苯基]丁酸;Boc-3-(三氟甲基)-L-β-高苯丙氨酸;(S)-3-((叔丁氧羰基)氨基)-4-(3-(三氟甲基)苯基)丁酸;
英文别名:
Boc-(S)-3-Amino-4-(3-trifluoromethyl-phenyl)-butyric acid;(S)-Boc-3-(trifluoromethyl)-β-Homophe-OH;Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(trifluoromethyl)-, (βS)-;Boc-(S)-3-amino-4-(3-trifluoromethylphenyl)-butyric acid;BOC-(S)-3-AMINO-4-(3-TRIFLUOROMETHYLPHENYL)BUTANOIC ACID;Boc-(S)-3-Amino-4-(3-trifluoromethylphenyl)butyricacid;Boc-b-HoPhe(3-CF3)-OH;BOC-PHE(3-CF 3)(C*CH2)OH;RARECHEM AK PT B025;3-aMino-5-(tert-butoxy)-5-oxo-4-[3-(trifluoroMethyl)phenyl]pentanoic acid;(betaS)-beta-[[(tert-butoxy)carbonyl]amino]-3-(trifluoromethyl)benzenebutanoic acid;ATUJVGXTABSYTK-LBPRGKRZSA-N;270065-77-5;Boc-3-trifluoromethyl-L-beta-homophenylalanine;Boc-Beta-HOPhe(3-CF3)-OH;(S)-3-((tert-butoxycarbonyl)amino)-4-(3-(trifluoromethyl)phenyl)butanoicacid;MFCD01861067;AC-22254;(S)-3-((tert-butoxycarbonyl)amino)-4-(3-(trifluoromethyl)phenyl)butanoic acid;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid;(S)-3-(tert-butoxycarbonylamino)-4-(3-(trifluoromethyl)phenyl)butanoic acid;(S)-Boc-3-trifluoromethyl-b-homophenylalanine;(S)-Boc-3-(trifluoromethyl)-beta-Homophe-OH, >=98.0% (HPLC);D82140;PS-12289;(S)-Boc-3-(trifluoromethyl)-beta-Homophe-OH;AKOS015948928;(3S)-3-[(tert-butoxycarbonyl)amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid;Boc-(S)-3-Amino-4-(3-trifluoromethylphenyl)butyric acid;

标识符

MDL:
MFCD01861067
InChIKey:
ATUJVGXTABSYTK-LBPRGKRZSA-N
Inchi:
1S/C16H20F3NO4/c1-15(2,3)24-14(23)20-12(9-13(21)22)8-10-5-4-6-11(7-10)16(17,18)19/h4-7,12H,8-9H2,1-3H3,(H,20,23)(H,21,22)/t12-/m0/s1
SMILES:
FC(C1=CC=CC(=C1)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)(F)F

N-叔丁氧羰基-(S)-3-氨基-4-(3-三氟甲基苯基)丁酸(270065-77-5)物化性质

实验特性

  • LogP : 4.00680
  • PSA : 75.63000
  • 折射率 : 1.486
  • 沸点 : 441.8°Cat760mmHg
  • 闪点 : 221°C
  • 密度 : 1.246

计算特性

  • 精确分子量 : 347.13400
  • 氢键供体数量 : 2
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 9
  • 同位素质量 : 347.134
  • 重原子数量 : 24
  • 复杂度 : 446
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 1
  • 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
  • 疏水参数计算参考值(XlogP) : 3.3
  • 拓扑分子极性表面积 : 75.6A^2

N-叔丁氧羰基-(S)-3-氨基-4-(3-三氟甲基苯基)丁酸(270065-77-5)安全信息

N-叔丁氧羰基-(S)-3-氨基-4-(3-三氟甲基苯基)丁酸(270065-77-5)国际标准相关数据

EINECS:
24890026

N-叔丁氧羰基-(S)-3-氨基-4-(3-三氟甲基苯基)丁酸(270065-77-5)海关数据

海关编码:
2924299090
海关数据:

中国海关编码:

2924299090

概述:

2924299090. 其他环酰胺(包括环氨基甲酸酯)(包括其衍生物以及他们的盐). 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:30.0%

申报要素:

品名, 成分含量, 用途, 包装

Summary:

2924299090. other cyclic amides (including cyclic carbamates) and their derivatives; salts thereof. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

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上海一基实业有限公司 13311756052
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胡经理 2355265332
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铼博(上海)生化科技有限公司 13311756052
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上海一基实业有限公司 13311756131
021-60548336 QQ:2355265332 QQ:2851717387
胡经理 2355265332
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赫澎(上海)生物科技有限公司 13122891558
186-16545970
张硕 3418426269
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N-叔丁氧羰基-(S)-3-氨基-4-(3-三氟甲基苯基)丁酸(270065-77-5)参考资料

Beilstein:
MFCD01861067
PubChem CID:

N-叔丁氧羰基-(S)-3-氨基-4-(3-三氟甲基苯基)丁酸(270065-77-5) MSDS

基础信息


SECTION 1: Identification of the substance/mixture and of the company/undertaking
  Product identifiers
    : (S)-Boc-3-(trifluoromethyl)-β-Homophe-OH
    Product name
    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.        : 270065-77-5    
  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
    This substance is not classified as dangerous according to Directive 67/548/EEC.
  Label elements
  Other hazards - none

SECTION 3: Composition/information on ingredients
  Substances
    Synonyms        : (S)-3-(Boc-amino)-4-[3-(trifluoromethyl)phenyl]butyric acid    
    Boc-3-(trifluoromethyl)-L-β-homophenylalanine
    Formula        : C26H22F3NO4    
    Molecular Weight        : 347,33 g/mol    
    CAS-No.        : 270065-77-5    
    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
    Carbon oxides, nitrogen oxides (NOx), Hydrogen fluoride
  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.Normal measures for preventive fire
    protection.
    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.
    Store under inert gas.
  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.
    Full contact
    Material: Nitrile rubber
    Minimum layer thickness: 0,11 mm
    Break through time: 480 min
    Material tested:Dermatril? (KCL 740 / Z677272, Size M)
    Splash contact
    Material: Nitrile rubber
    Minimum layer thickness: 0,11 mm
    Break through time: 480 min
    Material tested:Dermatril? (KCL 740 / Z677272, Size M)
    data source: KCL GmbH, D-36124 Eichenzell, phone +49 (0)6659 87300,     test method: EN374
    If used in solution, or mixed with other substances, and under conditions which differ from EN 374,
    contact the supplier of the CE approved gloves. This recommendation is advisory only and must
    be evaluated by an industrial hygienist and safety officer familiar with the specific situation of
    anticipated use by our customers. It should not be construed as offering an approval for any
    specific use scenario.
  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: powder    
    Colour: off-white
    b) Odour        no data available    
    c) Odour Threshold        no data available    
    d) pH        no data available    
    e) Melting point/freezing        156,3 °C    
    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- no data available
    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
  Skin corrosion/irritation
    no data available
  Serious eye damage/eye irritation
    no data available
  Respiratory or skin sensitisation
    no data available
  Germ cell mutagenicity
    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
  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

SECTION 12: Ecological information
  Toxicity
    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

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