5-(beta-Hydroxyethyl)-4-methylthiazole-2-carboxylic acid

HCID 194655

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基本情報

CAS: 75113-60-9
標準SMILES: Cc1nc(C(=O)O)sc1CCO
InChIKey: LNYKIGXWFDMPNZ-UHFFFAOYSA-N
分子式: C7H9NO3S
平均分子量: 187.22 g/mol
単同位体質量: 187.03031432

名称と識別子

優先名称: 5-(beta-Hydroxyethyl)-4-methylthiazole-2-carboxylic acid
IUPAC: 5-(2-hydroxyethyl)-4-methyl-1,3-thiazole-2-carboxylic acid
英語名: 5-(beta-hydroxyethyl)-4-methylthiazole-2-carboxylic acid
分子式: C7H9NO3S
分子量: 187.22

名称と別名

75113-60-9Hemtca5-(beta-Hydroxyethyl)-4-methylthiazole-2-carboxylic acidDTXSID602260822-Thiazolecarboxylic acid, 5-(2-hydroxyethyl)-4-methyl-RefChem:101754DTXCID601485735-(2-hydroxyethyl)-4-methyl-1,3-thiazole-2-carboxylic acid2-Thiazolecarboxylicacid, 5-(2-hydroxyethyl)-4-methyl-5-(2-hydroxyethyl)-4-methylthiazole-2-carboxylic acidSCHEMBL259971DA-38775

名称をさらに表示

5-(2-hydroxyethyl)-4-methyl-2-Thiazolecarboxylic acid

データベース識別子

CAS: 75113-60-9
PubChem CID: 194655
DTXSID: DTXSID60226082

物性

構造計算による物性

XLogP: 0.8
極性表面積: 98.7 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 12
形式電荷: 0
複雑度: 176

物理化学的性質

InChI: InChI=1S/C7H9NO3S/c1-4-5(2-3-9)12-6(8-4)7(10)11/h9H,2-3H2,1H3,(H,10,11)
InChIKey: LNYKIGXWFDMPNZ-UHFFFAOYSA-N
SMILES: S1C(CCO)=C(C)N=C1C(O)=O

化学と産業

応用分野 · 1 件

使用5-(beta-hydroxyethyl)-4-methylthiazole-2-carboxylic acid (4-Methyl-5-Hydroxyethylthiazole Phosphate) is a small molecule belonging to the 4,5-disubstituted thiazole class of organic compounds. These compounds contain a substituted thiazole ring only in the 4th and 5th positions. The compound is involved in thiamine metabolism. It condenses 4-methyl-5-(beta-hydroxyethyl)thiazole monophosphate (THZ-P) and 2-methyl-4-amino-5-hydroxymethyl pyrimidine pyrophosphate (HMP-PP) to form thiamine monophosphate (TMP).

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