Methyl 4-chloro-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylate

HCID 2759834

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 832113-96-9
標準SMILES: COC(=O)c1sc2ncnc(Cl)c2c1C
InChIKey: CUNUJTDTFOTOJA-UHFFFAOYSA-N
分子式: C9H7ClN2O2S
平均分子量: 242.68 g/mol
単同位体質量: 241.99167614

名称と識別子

優先名称: Methyl 4-chloro-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylate
IUPAC: methyl 4-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
英語名: Methyl 4-chloro-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylate
分子式: C9H7ClN2O2S
分子量: 242.68

名称と別名

832113-96-9Methyl 4-chloro-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylatemethyl 4-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylateMFCD058642954-chloro-5-methyl-Thieno[2,3-d]pyrimidine-6-carboxylic acid Methyl esterThieno[2,3-d]pyrimidine-6-carboxylic acid, 4-chloro-5-methyl-, methyl esterSCHEMBL2368112DTXSID20374932CUNUJTDTFOTOJA-UHFFFAOYSA-NAKOS005265116FS-6132DB-075909

名称をさらに表示

CS-0037006ST51042094W12542EN300-5597309AS-871/43475662F021818Z1509472068Methyl4-chloro-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylate

データベース識別子

CAS: 832113-96-9
PubChem CID: 2759834
DTXSID: DTXSID20374932
EC Number: 675-127-3

物性

構造計算による物性

XLogP: 3.1
極性表面積: 80.3 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 266

物理化学的性質

融点: 136 · 136-139°
沸点: 363.3 · 363.3±37.0 °C(Predicted)
比重(密度): 1.465 · 1.465±0.06 g/cm3(Predicted)
酸解離定数(Pka): -0.01 · -0.01±0.40(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)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.