122111-01-7 (2-脱氧-2,2-二氟戊呋喃糖-1-酮-3,5-二安息香酸盐,Gemcitabine Intermediate)

快速询单

结构式：

2-脱氧-2,2-二氟戊呋喃糖-1-酮-3,5-二安息香酸盐MOL文件

CAS号：

122111-01-7

中文名称：

2-脱氧-2,2-二氟戊呋喃糖-1-酮-3,5-二安息香酸盐

英文名称：

Gemcitabine Intermediate

分子式：

C₁₉H₁₄O₆F₂

分子量：

376.30766

API：

Gemcitabine

2-脱氧-2,2-二氟戊呋喃糖-1-酮-3,5-二安息香酸盐(122111-01-7)名称与标识符

名称

中文别名：

2-脱氧-2,2-二氟戊呋喃糖-1-酮-3,5-二安息香酸盐;2-脱氧-2,2-二氟-D-赤型-1-呋喃酮糖-3,5-二苯甲酰酯;核酮糖;2,2-二氟-3,5-二苯甲酰氧基呋喃内酯(吉西他滨中间体);2-脱氧－2,2-二氟-D-赤型－呋喃戊糖-1-酮-3,5-二苯甲酸酯;3,5-二-O-苯甲酰基-2-脱氧-2,2-二氟-D-戊烷-1,4-内酯;2-脱氧-2,2-二氟-1-酮基-3,5-二苯甲酰基-D-核糖;2-脱氧-2,2-二氟戊呋喃糖-1-酮3.5-二安息香酸盐;2-脱氧-2,2-二氟-D-赤型-戊糖酸-3,5-二苯甲酸-γ-内酯;2,2-二氟-3,5-二苯甲酰氧基呋喃;2,2-二氟-3,5-二苯甲酰氧基呋喃内酯;2-脱氧-2,2-二氟-D-赤式-1-呋喃酮糖-3,5-二苯甲酸酯;2-脱氧-2,2-二氟-D-赤-戊糖酸γ-内酯3,5-二苯甲酸酯;2-脱氧-2,2-二氟-D-赤型 -戊呋喃-1-酮基-3,5-二苯甲酸酯;2-脱氧-2,2-二氟-D-赤型-1-呋喃;2-脱氧-2,2-二氟-D-赤型呋喃糖-1-酮基-3,5-二苯甲酸酯;2-脱氧-2,2-二氟戊呋喃糖-1-酮 3,5-二安息香酸盐;2-脱氧-2,2-二氟戊呋喃糖-1-酮-3;2-脱氧-2,2二氟-戊呋喃糖-1-酮-3,5-二苯甲酸酯;吉西他滨;吉西他滨T6;吉西他滨中间体;吉西他滨中间体4;吉西他滨中间体F62-脱氧-2,2-二氟戊呋喃糖-1-酮-3,5-二安息香酸盐;吉西他滨中间体T6;核酮糖（T6）;保护核酮糖;俗名:核酮糖;吉西他滨中间体1;吉西他滨中间体6;吉西他滨的中间体;

英文别名：

((2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-oxotetrahydrofuran-2-yl)methyl benzoate;2-Deoxy-2,2-difluoro-D-erythro-pentonic acid gamma-lactone 3,5-dibenzoate;2-Deoxy-2,2-difuoro-D-Ribofuranofuranose-3,5-dibenzoate;3,5-Di-O-benzoyl-2-deoxy-2,2-difluoro-D-erythropentane-1,4-lactone;Intermediate of Capecitabine;capecitabine intermediate;2-Deoxy-2,2-difluoro-D-erythro-pentafuranous-1-ulose-3,5-dibenzoate;2-Deoxy-2,2-difluoropentofuranos-1-ulose-3,5-dibenzoate;2-Deoxy-2,2-difluoro-D-erythro-pentonic acid γ-Lactone 3,5-dibenzoate;2-Deox-2,2-difluoro-D-erythro pentonicacid gammalactone 3,5-dibenzoate;2-Deoxy-2,2-difluoro-D-erythro-pentofuranos-1-ulose-3,5-dibenzoate;2-Deoxy-2,2-difluoro-D-erythro-pentonic Acid β-Lactone 3,5-Dibenzoate;2-Deoxyl-2,2-difluoro-D-erythro-pentofuranos-1-ulose-3,5-dibenzoate;2-Doexy-2,2-difluoro-D-Erythro-pentofuranous-1-ulose-3,5-dibenzoate;4,4-difluoro-2-((3-fluorobenzoyloxy)methyl)-5-(methylsulfonyloxy)tetrahydrofuran-3-yl 3-fluorobenzoate;[(2R,3R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate;2-deoxy-2,2-difluoro-d-erythro-pentafuranous-1-ulose-;(2R,3R)-4,4-Difluor-5-oxo-2-{[(phenylcarbonyl)oxy]methyl}tetrahydrofuran-3-ylbenzolcarboxylat (non-preferred name);(2R,3R)-4,4-Difluoro-5-oxo-2-{[(phenylcarbonyl)oxy]methyl}tetrahydrofuran-3-yl benzoate (non-preferred name);[(2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-oxotetrahydro-2-furanyl]methyl benzoate;[(2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-oxotetrahydro-2-furanyl]methyl benzoate (non-preferred name);[(2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-oxotetrahydrofuran-2-yl]methyl benzoate;[(2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-oxotetrahydrofuran-2-yl]methyl benzoate (non-preferred name);2-Deoxy-2,2-difluoro-D-erythro-pentonic acid g-lactone 3,5-dibenzoate;Gemcitabine (T6-F);D-erythro-Pentonic acid;GEMCITABINE INTERMEDIATE;GeMcitabine InterMediate 6;2-deoxy-2,2-difluoro-γ-lactone, 3,5-dibenzoate-;2'-Deoxy-2',2'-difluoro-D-erythro-pentofuranous-;3,3-DIFLUORO-4-BZO-5-BZOMETHYL-DIHYDRO-FURAN-2-ONE;3, 5-DISBENZOYLOXY-2-DEOXY-2, 2-DIFLUORO-1-OXORIBOSE;2-Deoxy-2,2-Difluoro-D-Ribofuranofuranose-3,5 CDibenzoate;2-Deoxy-2,2-difluoro-D-erythro-pentafuranous-1-ulose-3,5-dibenzoate 98%;2-deoxy-2,2-difluor opentofuranos-1-ulose-3,5-dibenzoate;(2R,3R)-2-[(benzoyloxy)methyl]-4,4-difluoro-5-oxooxolan-3-yl benzoate;CS-0031397;EN300-7391686;122111-01-7;A-lactone 3,5-dibenzoate;2-Deoxy-2,2-difluoro-D-erythro-pentonic acid gamma lactone 3,5-dibenzoate;D-erythro-Pentonic acid, 2-deoxy-2,2-difluoro-, g-lactone,3,5-dibenzoate;MFCD08458308;SCHEMBL881734;[(2R,3R)-3-(BENZOYLOXY)-4,4-DIFLUORO-5-OXOOXOLAN-2-YL]METHYL BENZOATE;2-Deoxy-2,2-difluoro-D-erythro-pentonic acid ;DTXSID50431340;AC-4262;AKOS015965558;3,5-Bis(benzoyl)-2-deoxy-2,2-difluoro-1-oxoribose;SHHNEUNVMZNOID-HUUCEWRRSA-N;AS-11434;C19H14F2O6;

标识符

MDL：

MFCD08458308

InChIKey：

SHHNEUNVMZNOID-HUUCEWRRSA-N

Inchi：

1S/C19H14F2O6/c20-19(21)15(27-17(23)13-9-5-2-6-10-13)14(26-18(19)24)11-25-16(22)12-7-3-1-4-8-12/h1-10,14-15H,11H2/t14-,15-/m1/s1

SMILES：

FC1(F)[C@H](OC(=O)C2=CC=CC=C2)[C@@H](COC(=O)C2=CC=CC=C2)OC1=O

2-脱氧-2,2-二氟戊呋喃糖-1-酮-3,5-二安息香酸盐(122111-01-7)物化性质

实验特性

LogP : 2.62970
PSA : 78.90000
折射率 : 1.57
沸点 : 437.2°C at 760 mmHg
熔点 : 121.0 to 125.0 deg-C
闪点 : 210.5℃
颜色与性状 : Powder
敏感性 : 对热敏感
比旋光度 : +62°, c = 1 in ethyl acetate
密度 : 1.41

计算特性

精确分子量 : 376.07600
氢键供体数量 : 0
氢键受体数量 : 6
可旋转化学键数量 : 7
同位素质量 : 376.07584449g/mol
重原子数量 : 27
复杂度 : 567
同位素原子数量 : 0
确定原子立构中心数量 : 2
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） : 3.8
拓扑分子极性表面积 : 78.9Å²

2-脱氧-2,2-二氟戊呋喃糖-1-酮-3,5-二安息香酸盐(122111-01-7)安全信息

WGK Germany： 3
安全说明： 24/25
危害声明：H302-H315-H319-H332-H335
警示性声明：P261; P264; P271; P280; P302+P352; P304+P340; P305+P351+P338; P312; P321; P332+P313; P337+P313; P362; P403+P233; P405; P501
储存条件： <0°C
信号词： Warning

2-脱氧-2,2-二氟戊呋喃糖-1-酮-3,5-二安息香酸盐(122111-01-7)海关数据

海关编码：

2934999090

海关数据：

中国海关编码：

2932190090

概述：

2932190090 其他结构上有非稠合呋喃环化合物. 增值税率:17.0% 退税率:9.0% 监管条件:无最惠国关税:6.5% 普通关税:20.0%

申报要素：

品名, 成分含量, 用途

Summary：

2932190090 other compounds containing an unfused furan ring (whether or not hydrogenated) in the structure VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:20.0%

2-脱氧-2,2-二氟戊呋喃糖-1-酮-3,5-二安息香酸盐(122111-01-7)生产方法和用途

用途：

2-脱氧-2,2-二氟戊呋喃糖-1-酮 3,5-二安息香酸盐【122111-01-7】是生产吉西他滨的中间体。

2-脱氧-2,2-二氟戊呋喃糖-1-酮-3,5-二安息香酸盐(122111-01-7)推荐厂家更多厂家(131)

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2-脱氧-2,2-二氟戊呋喃糖-1-酮-3,5-二安息香酸盐(122111-01-7)谱图信息

1H NMR

300 MHz

DMSO

13C NMR

2-脱氧-2,2-二氟戊呋喃糖-1-酮-3,5-二安息香酸盐(122111-01-7)上下游

乙酸肼吡啶 3-(2,2-二甲基-1,3-二氧杂烷-4-基)-2,2-二氟-3-羟基丙酸乙酯 2-脱氧-2,2-二氟-D-赤式戊呋喃酮糖-3,5-二醇苯甲酰氯

2-脱氧-2,2-二氟戊呋喃糖-1-酮-3,5-二安息香酸盐(122111-01-7)参考资料

Reaxys RN：

5384648

Beilstein：

MFCD08458308

PubChem CID：

160871462

2-脱氧-2,2-二氟戊呋喃糖-1-酮-3,5-二安息香酸盐(122111-01-7) MSDS

基础信息

  2-Deoxy-2,2-difluoro-D-erythro-pentonic Acid γ-Lactone Revision number: 5
  3,5-Dibenzoate
  SAFETY DATA SHEET

Section 1. IDENTIFICATION
    2-Deoxy-2,2-difluoro-D-erythro-pentonic Acid γ-Lactone 3,5-Dibenzoate
  Product name:


  Revision number:        5

Section 2. HAZARDS IDENTIFICATION
  GHS classification
    Not classified
  PHYSICAL HAZARDS
  HEALTH HAZARDS        Not classified
    Not classified
  ENVIRONMENTAL HAZARDS
  GHS label elements, including precautionary statements
    None
  Pictograms or hazard symbols
  Signal word        No signal word
    None
  Hazard statements
  Precautionary statements:        None

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance
  Components:        2-Deoxy-2,2-difluoro-D-erythro-pentonic Acid γ-Lactone 3,5-Dibenzoate
  Percent:        >98.0%(LC)
  CAS Number:        122111-01-7
  Chemical Formula:        C19H14F2O6

Section 4. FIRST AID MEASURES
  Inhalation:        Remove victim to fresh air and keep at rest in a position comfortable for breathing.
    Get medical advice/attention if you feel unwell.
  Skin contact:        Remove/Take off immediately all contaminated clothing. Rinse skin with
    water/shower. If skin irritation or rash occurs: Get medical advice/attention.
  Eye contact:        Rinse cautiously with water for several minutes. Remove contact lenses, if present
    and easy to do. Continue rinsing. If eye irritation persists: Get medical
    advice/attention.
  Ingestion:        Get medical advice/attention if you feel unwell. Rinse mouth.
  Protection of first-aiders:        A rescuer should wear personal protective equipment, such as rubber gloves and air-
    tight goggles.

Section 5. FIRE-FIGHTING MEASURES
  Suitable extinguishing        Dry chemical, foam, water spray, carbon dioxide.
  media:
  Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
  from the chemical:        generate poisonous fume.
  Lactone 3,5-Dibenzoate

Section 5. FIRE-FIGHTING MEASURES
  Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
    method according to the surrounding situation is used. Uninvolved persons should
    evacuate to a safe place. In case of fire in the surroundings: Remove movable
    containers if safe to do so.
    When extinguishing fire, be sure to wear personal protective equipment.
  Special protective
  equipment for firefighters:

Section 6. ACCIDENTAL RELEASE MEASURES
  Personal precautions,        Use personal protective equipment. Keep people away from and upwind of spill/leak.
  protective equipment and Entry to non-involved personnel should be controlled around the leakage area by
  emergency procedures: roping off, etc.
  Environmental precautions: Prevent product from entering drains.
  Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it.
  containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with
  up: appropriate laws and regulations.

Section 7. HANDLING AND STORAGE
  Precautions for safe handling
  Technical measures:        Handling is performed in a well ventilated place. Wear suitable protective equipment.
    Prevent dispersion of dust. Wash hands and face thoroughly after handling.
    Use a local exhaust if dust or aerosol will be generated.
  Advice on safe handling: Avoid contact with skin, eyes and clothing.
  Conditions for safe storage, including any
  incompatibilities
  Storage conditions:        Keep container tightly closed. Store in a freezer.
    Store away from incompatible materials such as oxidizing agents.
    Heat-sensitive
  Packaging material:        Comply with laws.

Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
  Engineering controls:        Install a closed system or local exhaust as possible so that workers should not be
    exposed directly. Also install safety shower and eye bath.
  Personal protective equipment
  Respiratory protection: Dust respirator. Follow local and national regulations.
  Hand protection:        Protective gloves.
  Eye protection:        Safety glasses. A face-shield, if the situation requires.
  Skin and body protection: Protective clothing. Protective boots, if the situation requires.

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Physical state (20°C):        Solid
  Form:        Crystal- Powder
  Colour:        White - Almost white
  Odour:        No data available
  pH: No data available
  Melting point/freezing point:123°C
  Boiling point/range:        No data available
  Flash point:        No data available
  Flammability or explosive
  limits:
    No data available
  Lower:
  Upper:        No data available
    No data available
  Relative density:
  Solubility(ies):
  [Water]        No data available
  [Other solvents]
  Soluble:        Dimethylformamide(DMF)
  Lactone 3,5-Dibenzoate

Section 10. STABILITY AND REACTIVITY
  Chemical stability:        Stable under proper conditions.
  Possibility of hazardous No special reactivity has been reported.
  reactions:
  Incompatible materials: Oxidizing agents
  Hazardous decomposition Carbon monoxide, Carbon dioxide, Hydrogen fluoride
  products:

Section 11. TOXICOLOGICAL INFORMATION
  Acute Toxicity:        No data available
  Skin corrosion/irritation: No data available
  Serious eye        No data available
  damage/irritation:
  Germ cell mutagenicity: No data available
  Carcinogenicity:
  IARC =        No data available
  NTP =        No data available
  Reproductive toxicity:        No data available

Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
    No data available
  Fish:
  Crustacea:        No data available
    No data available
  Algae:
  Persistence / degradability: No data available
    No data available
  Bioaccumulative
  potential(BCF):
  Mobility in soil
  Log Pow:        No data available
    No data available
  Soil adsorption (Koc):
  Henry's Law        No data available
  constant(PaM3/mol):

Section 13. DISPOSAL CONSIDERATIONS
    Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material
    with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system.
    Observe all federal, state and local regulations when disposing of the substance.

Section 14. TRANSPORT INFORMATION
  Hazards Class:        Does not correspond to the classification standard of the United Nations
    Not listed
  UN-No:

Section 15. REGULATORY INFORMATION
  Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
  and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
    loading and unloading were prescribed.
  Lactone 3,5-Dibenzoate

SECTION 16 - ADDITIONAL INFORMATION
N/A