4-벤조티아졸-2-YL-페닐라민

2-(4-Aminophenyl)benzothiazole

HCID 234475CAS 6278-73-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: WKRCOZSCENDENK-UHFFFAOYSA-N
분자식: C13H10N2S
평균 분자량: 226.3 g/mol
단동위원소 질량: 226.05646932

개요

an agent with selective profile of in vitro anti-tumour activity; structure in first source

이름 및 식별자

우선 이름: 2-(4-Aminophenyl)benzothiazole
IUPAC: 4-(1,3-benzothiazol-2-yl)aniline
현지명: 4-벤조티아졸-2-YL-페닐라민
영어명: 4-Benzothiazol-2-yl-phenylamine
분자식: C13H10N2S
분자량: 226.3

이름 및 동의어

6278-73-54-(1,3-benzothiazol-2-yl)aniline2-(4-aminophenyl)benzothiazoleDTXSID10283948RefChem:456708CJM-126DTXCID20235099687-165-84-(benzo[d]thiazol-2-yl)aniline4-Benzothiazol-2-yl-phenylamine4-(2-Benzothiazolyl)aniline4-(1,3-Benzothiazol-2-yl)phenylamine

이름 더 보기

4-벤조티아졸-2-YL-페닐라민AKOS BB-7996ASISCHEM T31088ART-CHEM-BB B025080TIMTEC-BB SBB000671OTAVA-BB BB7216513379LABOTEST-BB LT001436432-(p-aminophenyl)benzothiazole4-(2-benzothiazolyl)-benzenamin

[4-(1,3-benzothiazol-2-yl)phenyl]amineMFCD001828964-(2-Benzothiazolyl)benzenamineBenzenamine, 4-(2-benzothiazolyl)-4-Benzothiazol-2-ylphenylamineNSC34445NSC-34445CBDivE_010932

데이터베이스 식별자

CAS: 6278-73-5
PubChem CID: 234475
DTXSID: DTXSID10283948
ChEMBL: CHEMBL93118
EC Number: 687-165-8
Nikkaji: J408.804B

물성

구조 계산 물성

XLogP: 3.6
극성 표면적: 67.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 16
형식 전하: 0
복잡도: 238

실험 및 물리화학적 성질

LogP1.98

물리화학적 성질

녹는점: 152 · 152-154℃
끓는 점: 423.3 · 423.3±47.0 °C(Predicted)
밀도: 1.301 · 1.301±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 2.78 · 2.78±0.10(Predicted)
물리적 상태: powder to crystal
색상: White to Orange to Green
InChI: InChI=1S/C13H10N2S/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2
InChIKey: WKRCOZSCENDENK-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(C2=NC3=CC=CC=C3S2)C=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (13.3%): 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 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.