3-{4-Chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}pyridine

HCID 2427243

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 742094-64-0
標準SMILES: Cc1sc2nc(-c3cccnc3)nc(Cl)c2c1C
InChIKey: OKMOUSJGXYXWHP-UHFFFAOYSA-N
分子式: C13H10ClN3S
平均分子量: 275.76 g/mol

名称と識別子

優先名称: 3-{4-Chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}pyridine
IUPAC: 4-chloro-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine
英語名: Thieno[2,3-d]pyrimidine, 4-chloro-5,6-dimethyl-2-(3-pyridinyl)-
分子式: C13H10ClN3S
分子量: 275.76

名称と別名

742094-64-03-{4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}pyridine4-Chloro-5,6-dimethyl-2-(pyridin-3-yl)thieno[2,3-d]pyrimidine4-chloro-5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine3-(4-Chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)pyridineMFCD05261216WAY-632021SCHEMBL5124093OKMOUSJGXYXWHP-UHFFFAOYSA-NSEB09464AKOS000116983AS-87918

名称をさらに表示

Thieno[2,3-d]pyrimidine, 4-chloro-5,6-dimethyl-2-(3-pyridinyl)-

CS-0220737EN300-07416G56274AB00723012-01F643408SR-01000049999SR-01000049999-1Z55928792

データベース識別子

CAS: 742094-64-0
PubChem CID: 2427243
EC Number: 174-724-1

物性

構造計算による物性

XLogP: 3.9
極性表面積: 66.9 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 18
形式電荷: 0
複雑度: 304

物理化学的性質

比重(密度): 1.361 · 1.361±0.06 g/cm3(Predicted)
酸解離定数(Pka): 2.61 · 2.61±0.12(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.