3-(2-Bromoethyl)indole

HCID 76924CAS 3389-21-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: BrCCc1c[nH]c2ccccc12
InChIKey: NTLAICDKHHQUGC-UHFFFAOYSA-N
분자식: C10H10BrN
평균 분자량: 224.1 g/mol
단동위원소 질량: 222.99966142

개요

has antineoplastic activity; structure in first source

이름 및 식별자

우선 이름: 3-(2-Bromoethyl)indole
IUPAC: 3-(2-bromoethyl)-1H-indole
영어명: 3-(2-Bromoethyl)indole
분자식: C10H10BrN
분자량: 224.1

이름 및 동의어

3-(2-Bromoethyl)-1H-indole3389-21-73-(2-Bromoethyl)indoleDTXSID10187513BEI-9 compoundRefChem:490702DTXCID70110004222-219-21H-Indole, 3-(2-bromoethyl)-MFCD00130155Indolyl-3-(ethyl-beta-bromide)3-(2-Bromo-ethyl)-1H-indole

이름 더 보기

3-(2-BroMoethPiroctone Impurity 4INDOLYL-3-ETHYL-B-BROMIDE3-(2-BroMoethyl)indole 97%Indolyl-3-(ethyl--bromide)2-(3-Indolyl)ethyl BroMideIndolyl-3-(ethyl-β-bromide)1-BroMo-2-(3-indolyl)ethane

Indoramin EP Impurity A3-(2-Bromoethyl)indole; Indoramin Hydrochloride Imp. A (BP); Indoramin Hydrochloride Impurity A; Indoramin Impurity AEINECS 222-219-2indol-3-ylethylbromide3-(2-bromethyl)-indol3-(2-bromoethyl)-indole3-(2-Bromo-ethyl)-indoleCHEMBL87532

데이터베이스 식별자

CAS: 3389-21-7
PubChem CID: 76924
DTXSID: DTXSID10187513
ChEMBL: CHEMBL87532
EC Number: 222-219-2
Nikkaji: J205.482E

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 15.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 0
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 149

물리화학적 성질

녹는점: 97 · 97-99 °C (lit.)
끓는 점: 343.5 · 343.5±17.0 °C(Predicted)
밀도: 1.515 · 1.515±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: 25 mg/mL, · 클로로포름: 용해성25mg/mL, 투명, 노란색
물리적 상태: 액체
산도 계수 (pKa): 16.96 · 16.96±0.30(Predicted)
색상: 주황색-빨간색에서 빨간색으로
InChI: InChI=1S/C10H10BrN/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2
InChIKey: NTLAICDKHHQUGC-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2)C(CCBr)=C1

화학적 성질

Yellow Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (95.2%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (95.2%)

안전 데이터

wgk: 3
HS 번호: 29339980
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3-(2-Bromoethyl)indole may be used in the synthesis of:β-carboline derivatives6,7-dihydro-12H-indolo[2,3-a] pyridocolinium bromideN-(2-(3-indolyl)ethyl)aza-12-crown-4N-(2-(3-Indolyl)ethyl)aza-15-crown-5N-(2-(3-Indolyl)ethyl)aza-18-crown-6

일반 설명3-(2-Bromoethyl)indole is a halogenated heterocyclic building block.