CAS 40004-69-1 5-Thiazolecarboxylic acid, 2-methyl- (HCID 98845)

基本情報

CAS: 40004-69-1
標準SMILES: Cc1ncc(C(=O)O)s1
InChIKey: QCXCIYPOMMIBHO-UHFFFAOYSA-N
分子式: C5H5NO2S
平均分子量: 143.17 g/mol
単同位体質量: 143.0040994

名称と識別子

優先名称: 5-Thiazolecarboxylic acid, 2-methyl-
IUPAC: 2-methyl-1,3-thiazole-5-carboxylic acid
現地名: 2-メチル-5-チアゾールカルボン酸
英語名: 2-methyl-1,3-thiazole-5-carboxylic acid
分子式: C5H5NO2S
分子量: 143.16

名称と別名

2-methyl-1,3-thiazole-5-carboxylic acid2-Methyl-5-thiazolecarboxylic acid5-Thiazolecarboxylic acid, 2-methyl-RU 21933NSC 170606DTXSID10193073RefChem:537968DTXCID20115564691-372-940004-69-12-methylthiazole-5-carboxylic acidMFCD01760300

名称をさらに表示

2-メチル-5-チアゾールカルボン酸2-メチルチアゾール-5-カルボン酸2-メチル-1,3-チアゾール-5-カルボン酸RU-219335-Carboxy-2-methyl-1,3-thiazole5-Thiazolecarboxylicacid, 2-Methyl-2-Methylthiazole-5-carboxylicAcid>2-methyl-1,3-thiazole-5-carboxylic acid2-methyl-1,3-thiazole-5-carboxylic acid(SALTDATA: FREE)

SCHEMBL186167CHEMBL247134BDBM50216552NSC170606M2626F8889-4992Q274565702-methyl-thiazole-5-carboxylic acid

データベース識別子

CAS: 40004-69-1
PubChem CID: 98845
DTXSID: DTXSID10193073
ChEMBL: CHEMBL247134
EC Number: 691-372-9
Nikkaji: J395.170G

物性

構造計算による物性

XLogP: 1.2
極性表面積: 78.4 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 128

物理化学的性質

融点: 209 °C · 209 °C(Solv: water (7732-18-5))
沸点: 301.2 · 301.2±15.0 °C(Predicted)
比重(密度): 1.418 · 1.418±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 3.78 · 3.78±0.10(Predicted)
色: White to Almost white
InChI: InChI=1S/C5H5NO2S/c1-3-6-2-4(9-3)5(7)8/h2H,1H3,(H,7,8)
InChIKey: QCXCIYPOMMIBHO-UHFFFAOYSA-N
SMILES: S1C(C(O)=O)=CN=C1C

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H303+H313+H333 (25%): May be harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P271, P280, P301+P317, P302+P317, P302+P352, P304+P317, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.