4-클로로-5,6,7,8-테트라하이드로벤조[4,5]티에노[2,3-D]피리미딘

3-Chloro-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraene

HCID 699515CAS 40493-18-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Clc1ncnc2sc3c(c12)CCCC3
InChIKey: PRNJDUCSVXTOTN-UHFFFAOYSA-N
분자식: C10H9ClN2S
평균 분자량: 224.71 g/mol
단동위원소 질량: 224.01749697

이름 및 식별자

우선 이름: 3-Chloro-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraene
IUPAC: 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
현지명: 4-클로로-5,6,7,8-테트라하이드로벤조[4,5]티에노[2,3-D]피리미딘
영어명: 4-Chloro-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine
분자식: C10H9ClN2S
분자량: 224.71

이름 및 동의어

3-chloro-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraene3-chloro-8-thia-4,6-diazatricyclo(7.4.0.0,2,7)trideca-1(9),2,4,6-tetraeneRefChem:500328670-313-040493-18-34-chloro-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine4-chloro-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidineMFCD004636244-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine4-Chloro-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidine4-chloro-5,6,7,8-tetrahydrobenzo(4,5)thieno(2,3-d)pyrimidine4-chloro-5,6,7,8-tetrahydrobenzo[b]thiopheno[2,3-d]pyrimidine

이름 더 보기

4-클로로-5,6,7,8-테트라하이드로벤조[4,5]티에노[2,3-D]피리미딘AKOS BBS-00004607IFLAB-BB F1126-0518OTAVA-BB BB0123751066(1,3-diphenyl-4-pyrazolyl)methanol

SCHEMBL7355894-Chloro-5H,6H,7H,8H-pyrimido[4,5-b]benzothiopheneDTXSID00351408AKOS USSH-4110760BUTTPARK 59\40-36AKOS 92587HMS1677C11ALBB-032069

데이터베이스 식별자

CAS: 40493-18-3
PubChem CID: 699515
DTXSID: DTXSID00351408
EC Number: 670-313-0
Nikkaji: J2.558.484H

물성

구조 계산 물성

XLogP: 3.7
극성 표면적: 54 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 14
형식 전하: 0
복잡도: 226

물리화학적 성질

녹는점: 228 ℃ · 228℃ (N,N-dimethylformamide water )
끓는 점: 377.2 · 377.2±37.0 °C(Predicted)
밀도: 1.419 · 1.419±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 0.82 · 0.82±0.20(Predicted)
물리적 상태: solid
InChI: 1S/C10H9ClN2S/c11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9/h5H,1-4H2
InChIKey: PRNJDUCSVXTOTN-UHFFFAOYSA-N
SMILES: ClC1=NC=NC2=C1C(CCCC3)=C3S2

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.