CAS 20485-41-0 4-Methylthiazole-5-carboxylic acid (HCID 209805)

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기본 정보

CAS: 20485-41-0
표준 SMILES: Cc1ncsc1C(=O)O
InChIKey: ZGWGSEUMABQEMD-UHFFFAOYSA-N
분자식: C5H5NO2S
평균 분자량: 143.17 g/mol
단동위원소 질량: 143.0040994

개요

4-Methyl-thiazole-5-carboxylic acid is an aromatic carboxylic acid and a member of thiazoles.

이름 및 식별자

우선 이름: 4-Methylthiazole-5-carboxylic acid
IUPAC: 4-methyl-1,3-thiazole-5-carboxylic acid
현지명: 4-메틸티아졸-5-카르복실산
영어명: 4-Methylthiazole-5-carboxylic acid
분자식: C5H5NO2S
분자량: 143.16

이름 및 동의어

4-Methylthiazole-5-carboxylic acidRefChem:53797120485-41-04-Methyl-1,3-thiazole-5-carboxylic acid4-Methyl-5-thiazolecarboxylic acid5-Thiazolecarboxylic acid, 4-methyl-4-Methyl-thiazole-5-carboxylic acidMFCD00626872BRN 01207454-Methyl-1,3-thiazole-5-carboxylic Acid; 4-Methyl-5-thiazolecarboxylic Acid4-methylthiazole-5-carboxylicacid4-Methyl-5-thiazole carboxylic acid

이름 더 보기

4-메틸티아졸-5-카르복실산TIMTEC-BB SBB010167CHEMBRDG-BB 4402151IFLAB-BB F2124-02224-METHYLTHIAZOLE-5-CARBOXYLATEisoquinolin-5-yl-5-boronic acid5-Carboxy-4-methyl-1,3-thiazole4-methyl-5-thiazolecarboxylicaci4-methyl-5-thiazolecarboxylicacid4-METHYL-1,3-THIAZOLE-5-CARBOXYLIC

4-27-00-04008 (Beilstein Handbook Reference)MLS000715426SCHEMBL192563orb3030557SCHEMBL2440626SCHEMBL7962955CHEMBL1402698DTXSID00174452

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 78.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 128

물리화학적 성질

녹는점: 287 °C · 287 °C (dec.) (lit.)
끓는 점: 303.6 · 303.6±22.0 °C(Predicted)
밀도: 1.338 · 1.338 (estimate)
굴절률: 1.548 · 1.5480 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 에 용해됨DMSO
물리적 상태: 고체
산도 계수 (pKa): 1.16 · 1.16±0.31(Predicted)
색상: 회백색
InChI: 1S/C5H5NO2S/c1-3-4(5(7)8)9-2-6-3/h2H,1H3,(H,7,8)
InChIKey: ZGWGSEUMABQEMD-UHFFFAOYSA-N
SMILES: Cc1ncsc1C(O)=O

화학적 성질

white to light yellow crystal powde

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H317 (95.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 5 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Sens. 1 (95.9%)

안전 데이터

wgk: 3
rtecs: XJ3680000
HS 번호: 29341000
risk_code: 43-36/37/38
hazard_code: Xi
safety_code: 37/39-26
위험 등급: IRRITANT
Hazard Classifications: Skin Sens. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도4-Methylthiazole-5-carboxylic acid is used as a reagent to synthesize thiazolylimidazolidinone compounds that act as Stearoyl-CoA desaturase-1 (SCD1) inhibitors. These SCD1 inhibitors are used in the treatment of metabolic diseases. 4-Methylthiazole-5-carboxylic acid is also used as a reagent to synthesize 4-Methyl-5-formylthiazole, an important intermediate in the synthesis of Cefditoren pivoxil (C242700).