5-(베타-히드록시에틸)-4-메틸티아졸-2-카르복실산

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

HCID 194655CAS 75113-60-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1nc(C(=O)O)sc1CCO
InChIKey: LNYKIGXWFDMPNZ-UHFFFAOYSA-N
분자식: C7H9NO3S
평균 분자량: 187.22 g/mol
단동위원소 질량: 187.03031432

이름 및 식별자

우선 이름: 5-(beta-Hydroxyethyl)-4-methylthiazole-2-carboxylic acid
IUPAC: 5-(2-hydroxyethyl)-4-methyl-1,3-thiazole-2-carboxylic acid
현지명: 5-(베타-히드록시에틸)-4-메틸티아졸-2-카르복실산
영어명: 5-(beta-hydroxyethyl)-4-methylthiazole-2-carboxylic acid
분자식: C7H9NO3S
분자량: 187.22

이름 및 동의어

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

이름 더 보기

5-(베타-히드록시에틸)-4-메틸티아졸-2-카르복실산5-(2-hydroxyethyl)-4-methyl-2-Thiazolecarboxylic acid

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 98.7 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 176

물리화학적 성질

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

화학 및 산업

응용 분야 · 1건

용도5-(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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