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

HCID 699515

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 40493-18-3
標準SMILES: Clc1ncnc2sc3c(c12)CCCC3
InChIKey: PRNJDUCSVXTOTN-UHFFFAOYSA-N
分子式: C10H9ClN2S
平均分子量: 224.71 g/mol
単同位体質量: 224.01749697

名称と識別子

優先名称: 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
英語名: 4-Chloro-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine
分子式: C10H9ClN2S
分子量: 224.71

名称と別名

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

名称をさらに表示

AKOS 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

データベース識別子

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

物性

構造計算による物性

XLogP: 3.7
極性表面積: 54 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 14
形式電荷: 0
複雑度: 226

物理化学的性質

融点: 228 ℃ · 228℃ (N,N-dimethylformamide water )
沸点: 377.2 · 377.2±37.0 °C(Predicted)
比重(密度): 1.419 · 1.419±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 0.82 · 0.82±0.20(Predicted)
外見: 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

安全と法規制

GHS分類

GHS Classification · 4 件

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.