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[1-(tert-Butoxycarbonyl)indol-3-yl]acetonitrile is a chemical compound with the molecular formula C16H18N2O2. It is a derivative of indole and contains a tert-butoxycarbonyl (Boc) protecting group. [1-(tert-Butoxycarbonyl)indol-3-yl]acetonitrile is characterized by its versatility in organic synthesis, serving as a building block for the preparation of various biologically active molecules and pharmaceuticals. The presence of the acetonitrile group attached to the indole ring enhances its utility as an intermediate for synthesizing a wide range of compounds.

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  • 218772-62-4 Structure
  • Basic information

    1. Product Name: [1-(tert-Butoxycarbonyl)indol-3-yl]acetonitrile
    2. Synonyms: [1-(tert-Butoxycarbonyl)indol-3-yl]acetonitrile;3-(Cyanomethyl)-1H-indole-1-carboxylic acid tert-butyl ester
    3. CAS NO:218772-62-4
    4. Molecular Formula: C15H16N2O2
    5. Molecular Weight: 256.303
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 218772-62-4.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 410.965°C at 760 mmHg
    3. Flash Point: 202.344°C
    4. Appearance: /
    5. Density: 1.10
    6. Vapor Pressure: 0mmHg at 25°C
    7. Refractive Index: 1.559
    8. Storage Temp.: 2-8°C
    9. Solubility: N/A
    10. CAS DataBase Reference: [1-(tert-Butoxycarbonyl)indol-3-yl]acetonitrile(CAS DataBase Reference)
    11. NIST Chemistry Reference: [1-(tert-Butoxycarbonyl)indol-3-yl]acetonitrile(218772-62-4)
    12. EPA Substance Registry System: [1-(tert-Butoxycarbonyl)indol-3-yl]acetonitrile(218772-62-4)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 218772-62-4(Hazardous Substances Data)

218772-62-4 Usage

Uses

Used in Pharmaceutical Industry:
[1-(tert-Butoxycarbonyl)indol-3-yl]acetonitrile is used as a key intermediate in the synthesis of pharmaceuticals for its ability to contribute to the development of biologically active molecules. Its structural features allow for the creation of diverse compounds with potential therapeutic applications.
Used in Organic Synthesis:
In the field of organic chemistry, [1-(tert-Butoxycarbonyl)indol-3-yl]acetonitrile is used as a versatile building block for the preparation of a variety of organic compounds. Its functional groups facilitate multiple synthetic pathways, making it a valuable tool for creating new molecules with specific properties.
Used in Materials Science:
[1-(tert-Butoxycarbonyl)indol-3-yl]acetonitrile also finds applications in materials science, where it can be utilized in the development of novel materials with unique characteristics. Its structural attributes can be leveraged to create materials with specific properties for various applications, such as in sensors, catalysts, or other advanced materials.

Check Digit Verification of cas no

The CAS Registry Mumber 218772-62-4 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 2,1,8,7,7 and 2 respectively; the second part has 2 digits, 6 and 2 respectively.
Calculate Digit Verification of CAS Registry Number 218772-62:
(8*2)+(7*1)+(6*8)+(5*7)+(4*7)+(3*2)+(2*6)+(1*2)=154
154 % 10 = 4
So 218772-62-4 is a valid CAS Registry Number.
InChI:InChI=1/C15H16N2O2/c1-15(2,3)19-14(18)17-10-11(8-9-16)12-6-4-5-7-13(12)17/h4-7,10H,8H2,1-3H3

218772-62-4SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 18, 2017

Revision Date: Aug 18, 2017

1.Identification

1.1 GHS Product identifier

Product name tert-butyl 3-(cyanomethyl)indole-1-carboxylate

1.2 Other means of identification

Product number -
Other names tertiary butyl-3-(cyanomethyl)-1H-indole-1-carboxylate

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:218772-62-4 SDS

218772-62-4Relevant articles and documents

Benzylamine derivatives and its application on the medicament

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Paragraph 0164; 0166; 0167, (2017/08/25)

The invention provides novel benzylamine derivatives or stereoisomers, geometric isomers, tautomers, nitrogen oxides, hydrates, solvates, metabolites and pharmaceutically acceptable salts or pro-drugs thereof for treating Alzheimer diseases. The invention also provides a medicine composition containing a compound provided by the invention and a method for treating the Alzheimer diseases by using the compound or the medicine composition of the compound provided by the invention.

Substituted heterocyclic compound and its application on the medicament

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Paragraph 0205; 0206; 0207; 0208, (2016/10/09)

The invention provides a novel substituted heterocyclic compound or stereisomers, stereomers, tautomers, oxynitrides, hydrates, solvates, metabolites, and pharmaceutically acceptable salts or prodrugs thereof. The novel substituted heterocyclic compound i

A new fluorescent "turn-on" chemodosimeter for cyanide based on dual reversible and irreversible deprotonation of NH and CH groups

Zhang, Chuanxiu,Liu, Chuanxiang,Li, Baiyun,Chen, Jinju,Zhang, Hua,Hu, Zhou,Yi, Fengping

, p. 1968 - 1973 (2015/03/18)

A new fluorescent "turn-on" cyanide chemodosimeter 5 was developed for the first time based on the irreversible deprotonation/oxidation of the CH group followed by the reversible deprotonation of the NH group, with high selectivity and dramatic red-shifted absorption (≈263 nm). The photoinduced electron transfer (PET) is prevented by the irreversible process, which results in coplanar geometry between indole and naphthalimide causing enhancement of fluorescence.

TETRACYCLIC AUTOTAXIN INHIBITORS

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Paragraph 00395, (2015/06/08)

Described herein are compounds that are autotaxin inhibitors, methods of making such compounds, pharmaceutical compositions and medicaments comprising such compounds, and methods of using such compounds in the treatment of conditions, diseases, or disorders associated with autotaxin activity.

FSH RECEPTOR ANTAGONISTS

-

Page/Page column 31, (2013/04/10)

The invention relates to FSH receptor antagonist according to general formula (I) or a pharmaceutically acceptable salt thereof and to a pharmaceutical composition containing the same. The compounds can be used for the treatment and prevention of endometriosis, for the treatment and prevention of pre-menopausal and peri-menopausal hormone-dependent breast cancer, for contraception, and for the treatment of uterine fibroids and other menstrual-related disorders

Synthesis of the tetracyclic core skeleton of the lundurines by a gold-catalyzed cyclization

Ferrer, Catalina,Escribano-Cuesta, Ana,Echavarren, Antonio M.

experimental part, p. 9015 - 9020 (2009/12/24)

The 1H-azocino[5,4-b]indole skeleton of the lundurines has been prepared by the 8-endo-dig cyclization of an alkynylindole using AuCl3 or other gold complexes as catalysts.

Discovery of XL335 (WAY-362450), a highly potent, selective, and orally active agonist of the farnesoid X receptor (FXR)

Flatt, Brenton,Martin, Richard,Wang, Tie-Lin,Mahaney, Paige,Murphy, Brett,Gu, Xiao-Hui,Foster, Paul,Li, Jiali,Pircher, Parinaz,Petrowski, Mary,Schulman, Ira,Westin, Stefan,Wrobel, Jay,Yan, Grace,Bischoff, Eric,Daige, Chris,Mohan, Raju

supporting information; experimental part, p. 904 - 907 (2009/12/24)

Azepino[4,5-b]indoles have been identified as potent agonists of the farnesoid X receptor (FXR). In vitro and in vivo optimization has led to the discovery of 6m (XL335, WAY-362450) as a potent, selective, and orally bioavailable FXR agonist (EC50 = 4 nM, Eff = 149%). Oral administration of 6m to LDLR-/- mice results in lowering of cholesterol and triglycerides. Chronic administration in an atherosclerosis model results in significant reduction in aortic arch lesions.

AZEPINOINDOLE DERIVATIVES AS PHARMACEUTICAL AGENTS

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Page/Page column 110; 111; 117, (2008/06/13)

The present invention relates to compounds of formula I, which exhibit affinity for the farnesoid X receptor.

NOVEL TRICYCLIC HETEROCYCLE COMPOUND

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Page/Page column 58, (2008/06/13)

―The present invention relates to the compound represented by formula (I) ????????A―X―Y―Z―B?????(I) (wherein A is a cyclic group which may have a substituent(s); X is a single bond or a spacer; Y is a single bond or a spacer; Z is a single bond or a spacer; B is a hydrocarbon group which may have a substituent(s) or a cyclic group which may have a substituent(s)), a salt thereof, a solvate thereof or a prodrug thereof. The compound represented by formula (I), a salt thereof, a solvate thereof or a prodrug thereof is useful for preventive and/or therapeutic agent for a disease caused by stress.

Azepinoindole derivatives as pharmaceutical agents

-

, (2008/06/13)

Compounds, compositions and methods for modulating the activity of receptors are provided. In particular, compounds and compositions are provided for modulating the activity of receptors and for the treatment, prevention, or amelioration of one or more symptoms of disease or disorder directly or indirectly related to the activity of the receptors.

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