N-(3-吲哚乙酰基)-L-缬氨酸

N-(3-吲哚乙酰基)-L-缬氨酸 基本信息
CAS号 57105-42-7 分子式 C15H18N2O3
分子量 274.31500 精确质量  274.13200
PSA  82.19000 LogP  2.32670

基本信息 展开↓

CAS号:
57105-42-7
3D弹球模型:
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分子式:
C15H18N2O3
分子量:
274.31500
中文名称:
N-(3-吲哚乙酰基)-L-缬氨酸
英文名称:
(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid
中文别名:
N-(3-吲哚乙酰基)-L-缬氨酸;
3,6-Diiodo-9-phenylcarbazole;
9H-Carbazole, 3,6-diiodo-9-phenyl-;
3,6-Dibromo-9-Phenyl-9H-Carbozale;
3,6-dibromo-9-phenyl-9H-carbazole;
(R)-(-)-3-Chloro-1,2-propanediol;
2-Propanol, 1-(1,1-dimethylethoxy)-;
Propanol, (1,1-dimethylethoxy)-;
Propanol, tert-butoxy-;
1-tert-butoxypropan-2-ol;
propane-1,2-diol-2-tert-butoxy-2-methylpropane (1:1);
Propanediol butyl ether;
1-tert-Butoxy-2-propanol;
Tolclofos-Methyl;
FOY;
FOY-S 983;
Gabexate monomethanesulfonate;
Gabexatum [INN-Latin];
Gabexato [INN-Spanish];
Gabexato mesilato [Spanish];
Ethyl p-(6-guanidinohexanoyloxy) benzoate methanesulfonate;
4-((6-((aminoiminomethyl)amino)-1-oxohexyl)oxyl)benzoic acid ethyl ester mesylate salt;
gabexate mesylate
英文别名:
(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid;
IAV;
Indole-3-acetyl-L-valine;
N-indol-3-ylacetyl-valine
精确分子量/精确质量:
274.13200
极性分子表面积/PSA:
82.19000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
贝尔斯坦号/MDL:
MFCD00075402
PubChem:
24861536
InChI:
InChI=1/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)

物化性质展开↓

密度:
1.255g/cm3
熔点:
196-199ºC(lit.)
沸点:
589.4ºC at 760mmHg
闪点:
310.2ºC
折射率:
1.615
存储条件/存储方法:

 

保持贮藏器密封

放入紧密的贮藏器内,储存在阴凉,干燥的地方

稳定性相关:

 

遵照规定使用和储存则不会分解。

其它信息:

1.       性状:无可用

2.       密度(g/mL,25/4):无可用

3.       相对蒸汽密度(g/mL,空气=1):无可用

4.       熔点(ºC):196-199

5.       沸点(ºC,常压):无可用

6.       沸点(ºC,5.2kPa):无可用

7.       折射率:无可用

8.       闪点(ºC):无可用

9.       比旋光度(º):无可用

10.    自燃点或引燃温度(ºC):无可用

11.    蒸气压(kPa,25ºC):无可用

12.    饱和蒸气压(kPa,60ºC):无可用

13.    燃烧热(KJ/mol):无可用

14.    临界温度(ºC):无可用

15.    临界压力(KPa):无可用

16.    油水(辛醇/水)分配系数的对数值:无可用

17.    爆炸上限(%,V/V):无可用

18.    爆炸下限(%,V/V):无可用

19.    溶解性:无可用

安全信息展开↓

海关代码:
2933990090

合成路线查看所有的合成路线

  • 109-99-9

    四氢呋喃

  • +

  • 87-51-4

    杂茁长素

  • 57105-42-7

    N-(3-吲哚乙酰基)-L-缬氨酸

毒理性展开↓

生态数据:

 

通常对水是不危害的,若无政府许可,勿将材料排入周围环境。

MSDS 展开↓

    Version 1.2
    Regulation (EC) No 1907/2006

    1 - Product and Company Information

    Product Name        N-(3-INDOLYLACETYL)-L-VALINE, 99%    

    2 - Hazards Identification

    3 - Composition/Information on Ingredients

    Product Name        CAS #        EC no        Annex I    
    Index Number
    N-(3-INDOLYLACETYL)-L-VALINE, 99% 57105-42-7 None        None    
    Formula        C15H18N2O3    
    Molecular Weight 274,3200 AMU

    4 - First Aid Measures

    AFTER INHALATION
    If inhaled, remove to fresh air. If not breathing give
    artificial respiration. If breathing is difficult, give oxygen.
    AFTER SKIN CONTACT
    In case of contact, immediately wash skin with soap and copious
    amounts of water.
    AFTER EYE CONTACT
    In case of contact, immediately flush eyes with copious amounts
    of water for at least 15 minutes.
    AFTER INGESTION
    If swallowed, wash out mouth with water provided person is
    conscious. Call a physician.

    5 - Fire Fighting Measures

    EXTINGUISHING MEDIA
    Suitable: Water spray. Carbon dioxide, dry chemical powder, or
    appropriate foam.
    ALDRICH        www.molbase.com    
    SPECIAL RISKS
    Specific Hazard(s): Emits toxic fumes under fire conditions.
    SPECIAL PROTECTIVE EQUIPMENT FOR FIREFIGHTERS
    Wear self-contained breathing apparatus and protective clothing
    to prevent contact with skin and eyes.

    6 - Accidental Release Measures

    PROCEDURE(S) OF PERSONAL PRECAUTION(S)
    Wear respirator, chemical safety goggles, rubber boots, and
    heavy rubber gloves.
    METHODS FOR CLEANING UP
    Sweep up, place in a bag and hold for waste disposal. Avoid
    raising dust. Ventilate area and wash spill site after material
    pickup is complete.

    7 - Handling and Storage

    HANDLING
    Directions for Safe Handling: Avoid inhalation. Avoid contact
    with eyes, skin, and clothing. Avoid prolonged or repeated
    exposure.
    STORAGE
    Conditions of Storage: Keep tightly closed. Store in a cool dry
    place.

    8 - Exposure Controls / Personal Protection

    ENGINEERING CONTROLS
    Safety shower and eye bath. Mechanical exhaust required.
    GENERAL HYGIENE MEASURES
    Wash thoroughly after handling. Wash contaminated clothing before
    reuse.
    PERSONAL PROTECTIVE EQUIPMENT
    Respiratory Protection: Use respirators and components tested and
    approved under appropriate government standards such as NIOSH (US)
    or CEN (EU). Respiratory protection is not required. Where
    protection is desired, use multi-purpose combination (US) or type
    ABEK (EN 14387) respirator cartridges.
    Hand Protection: Compatible chemical-resistant gloves.
    Eye Protection: Chemical safety goggles.

    9 - Physical and Chemical Properties

    pH N/A
    BP/BP Range        N/A    
    MP/MP Range        196,000. - 199,000 °    
    C.
    Flash Point        N/A    
    Flammability        N/A    
    Autoignition Temp        N/A    
    Oxidizing Properties N/A
    Explosive Properties N/A
    Explosion Limits        N/A    
    Vapor Pressure        N/A    
    ALDRICH        www.molbase.com    
    Partition Coefficient N/A
    Viscosity        N/A    
    Vapor Density        N/A    
    Saturated Vapor Conc. N/A
    Evaporation Rate        N/A    
    Bulk Density        N/A    
    Decomposition Temp.        N/A    
    Solvent Content        N/A    
    Water Content        N/A    
    Surface Tension        N/A    
    Conductivity        N/A    
    Miscellaneous Data        N/A    
    Solubility        N/A    

    10 - Stability and Reactivity

    STABILITY
    Materials to Avoid: Strong oxidizing agents.
    HAZARDOUS DECOMPOSITION PRODUCTS
    Hazardous Decomposition Products: Carbon monoxide, Carbon dioxide,
    Nitrogen oxides.

    11 - Toxicological Information

    SIGNS AND SYMPTOMS OF EXPOSURE
    To the best of our knowledge, the chemical, physical, and
    toxicological properties have not been thoroughly investigated.
    ROUTE OF EXPOSURE
    Skin Contact: May cause skin irritation.
    Eye Contact: May cause eye irritation.
    Multiple Routes: May be harmful by inhalation, ingestion, or
    skin absorption.

    12 - Ecological Information

    No data available.

    13 - Disposal Considerations

    SUBSTANCE DISPOSAL
    Dissolve or mix the material with a combustible solvent and burn
    in a chemical incinerator equipped with an afterburner and
    scrubber. Observe all federal, state, and local environmental
    regulations.

    14 - Transport Information

    RID/ADR
    Non-hazardous for road transport.
    IMDG
    Non-hazardous for sea transport.
    IATA
    Non-hazardous for air transport.

    15 - Regulatory Information

    ALDRICH        www.molbase.com    
    Caution: Substance not yet fully tested (EU).
    COUNTRY SPECIFIC INFORMATION
    Germany
    WGK: 3
    Self-Classification

    16 - Other Information

    WARRANTY
    The above information is believed to be correct but does not
    purport to be all inclusive and shall be used only as a guide. The
    information in this document is based on the present state of our
    knowledge and is applicable to the product with regard to
    appropriate safety precautions. It does not represent any
    guarantee of the properties of the product. Inc.,
    shall not be held liable for any damage resulting from handling or
    from contact with the above product. See reverse side of invoice
    or packing slip for additional terms and conditions of sale.
    Copyright 2010 Co. License granted to make
    unlimitedpaper copies for internal use only.
    DISCLAIMER
    For R&D use only. Not for drug, household or other uses.
    ALDRICH        www.molbase.com    


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2933990090

概述:
2933990090. 其他仅含氮杂原子的杂环化合物. 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:20.0%
申报要素:
品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期
摘要/Summary:
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

分子结构与计算化学数据展开↓

分子结构数据


1、   疏水参数计算参考值(XlogP):2.1

2、   氢键供体数量:3

3、   氢键受体数量:3

4、   可旋转化学键数量:5

5、   拓扑分子极性表面积(TPSA):82.2

6、   重原子数量:20

7、   表面电荷:0

8、   复杂度:370

9、   同位素原子数量:0

10、   确定原子立构中心数量:1

11、   不确定原子立构中心数量:0

12、   确定化学键立构中心数量:0

13、   不确定化学键立构中心数量:0

14、   共价键单元数量:1

计算化学数据


五、分子性质数据:

1、   摩尔折射率:76.34

2、   摩尔体积(m3/mol):218.5

3、   等张比容(90.2K):595.8

4、   表面张力(dyne/cm):55.2

5、   极化率:30.26

6、   介电常数:未确定

 

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