3-인돌레아세토니트릴

Indole-3-acetonitrile

HCID 351795CAS 771-51-7
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
N#CCc1c[nH]c2ccccc12
InChIKey
DMCPFOBLJMLSNX-UHFFFAOYSA-N
분자식
C10H8N2
평균 분자량
156.18 g/mol
단동위원소 질량
156.06874826

개요

Indole-3-acetonitrile is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 1H-indol-3-yl group. It has a role as an auxin, a plant hormone, a plant metabolite and a human xenobiotic metabolite. It is a nitrile and a member of indoles. It is functionally related to an acetonitrile.

이름 및 식별자

우선 이름
Indole-3-acetonitrile
IUPAC
2-(1H-indol-3-yl)acetonitrile
현지명
3-인돌레아세토니트릴
영어명
3-Indoleacetonitrile
분자식
C10H8N2
분자량
156.18

이름 및 동의어

3-Indoleacetonitrile771-51-7Indole-3-acetonitrile2-(1H-indol-3-yl)acetonitrile3-Indolylacetonitrile1H-Indole-3-acetonitrile3-(Cyanomethyl)indoleIndolylacetonitrileIndoleacetonitrileAcetonitrile, 3-indolyl-(indol-3-yl)acetonitrileAG97OFW8JW
이름 더 보기
3-인돌레아세토니트릴IAN3-ICNusafcb-29NSC 523272USAF cb-293-Indolyl-acet
NSC-523272DTXSID5061118CHEBI:17566RefChem:790963DTXCID1047944212-232-1Indolylacetonitril1H-Indol-3-ylacetonitrile

데이터베이스 식별자

CAS
771-51-7
PubChem CID
351795
DTXSID
DTXSID5061118
ChEMBL
CHEMBL1812654
ChEBI
CHEBI:17566
UNII
AG97OFW8JW
EC Number
212-232-1
Nikkaji
J1.733G

물성

구조 계산 물성

XLogP
1.6
극성 표면적
39.6 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
1
회전 가능 결합 수
1
무거운 원자 수
12

실험 및 물리화학적 성질

Melting Point35 - 37 °C
Physical DescriptionSolid

물리화학적 성질

녹는점
33 · 33-36 °C(lit.)
끓는 점
157 · 157-160 °C0.2 mm Hg(lit.)
밀도
1.1566 · 1.1566 (rough estimate)
굴절률
1.6085 · 1.6085-1.6105
인화점
230 °F · >230 °F
저장 조건
Keep in dark place,Sealed in dry,Room Temperature

화학적 성질

clear yellow-brown to brown liquid after melting

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (10.4%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information1H-Indole-3-acetonitrile: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (10.4%)

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
AM0700000
ridadr
3276
HS 번호
29339990
risk_code
20/21/22

화학 및 산업

약리 정보

Cellular LocationsMitochondria

용도 및 제조

General Manufacturing Information1H-Indole-3-acetonitrile: INACTIVE
응용 분야 · 2건

용도Reactant for preparation of:Tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulatorsHistone deacetylase inhibitorsPotential kinase inhibitorsKv7/KCNQ potassium channel activatorsKinesin-Specific MKLP-2 InhibitorPesticidesPotential PET cancer imaging agentsAgonists of the Farnesoid X Receptor (FXR) as atherosclerosis treatmentButyrylcholinesterase inhibitorsNecroptosis inhibitors

일반 설명3-Indoleacetonitrile (Indolylacetonitrile) is a light-induced auxin-inhibitory substance that is isolated from light-grown cabbage (Brassica olearea L.) shoots. It inhibits the biofilm formation of both E. coli O157:H7 and P. aeruginosa without affecting its growth.

상·하류 제품 정보

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]

추가 설명

정의ChEBI: A nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 1H-indol-3-yl group.

관련 반응

44건
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