4-이소프로필티아졸-2-카르복실산

2-Thiazolecarboxylic acid, 4-(1-methylethyl)-

HCID 22499307

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 300831-06-5
표준 SMILES: CC(C)c1csc(C(=O)O)n1
InChIKey: RDWHKWXYJQUZNS-UHFFFAOYSA-N
분자식: C7H9NO2S
평균 분자량: 171.22 g/mol
단동위원소 질량: 171.03539953

이름 및 식별자

우선 이름: 2-Thiazolecarboxylic acid, 4-(1-methylethyl)-
IUPAC: 4-propan-2-yl-1,3-thiazole-2-carboxylic acid
현지명: 4-이소프로필티아졸-2-카르복실산
영어명: 4-Isopropylthiazole-2-carboxylic acid
분자식: C7H9NO2S
분자량: 171.22

이름 및 동의어

2-Thiazolecarboxylic acid, 4-(1-methylethyl)-RefChem:483728608-441-64-ISOPROPYLTHIAZOLE-2-CARBOXYLIC ACID300831-06-54-propan-2-yl-1,3-thiazole-2-carboxylic acid4-isopropyl-1,3-thiazole-2-carboxylic acidMFCD098642754-(PROPAN-2-YL)-1,3-THIAZOLE-2-CARBOXYLIC ACID4-(1-methylethyl)-2-Thiazolecarboxylicacid4-Isopropylthiazole-2-carboxylicacid4-isopropyl-thiazole-2-carboxylic acid

이름 더 보기

4-이소프로필티아졸-2-카르복실산4-IsoPropyl-2-thiazolic acid2-Thiazolecarboxylic acid,4-(1-methylethyl)-2-Thiazolecarboxylicacid,4-(1-methylethyl)-(9CI)4-Isopropyl-thiazole-2-carboxylic acid, min. 95 %4-isopropyl-1,3-thiazole-2-carboxylic acid(SALTDATA: K-salt 0.2H2O 0.16C2H5OH)

4-(1-Methylethyl)-SCHEMBL313040DTXSID60626265RDWHKWXYJQUZNS-UHFFFAOYSA-NCS-B06714-isopropylthiazole-2-carboxlic acid4-isopropyl-thiazole-2-carboxlic acidAKOS006229141

데이터베이스 식별자

CAS: 300831-06-5
PubChem CID: 22499307
DTXSID: DTXSID60626265
EC Number: 608-441-6

물성

구조 계산 물성

XLogP: 2
극성 표면적: 78.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 161

물리화학적 성질

끓는 점: 309.4 · 309.4±35.0 °C(Predicted)
밀도: 1.27 · 1.270±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 0.52 · 0.52±0.10(Predicted)
물리적 상태: 고체
InChI: InChI=1S/C7H9NO2S/c1-4(2)5-3-11-6(8-5)7(9)10/h3-4H,1-2H3,(H,9,10)
InChIKey: RDWHKWXYJQUZNS-UHFFFAOYSA-N
SMILES: S1C=C(C(C)C)N=C1C(O)=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, 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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

안전 데이터

HS 번호: 2934100090

화학 및 산업

응용 분야

용도4-Isopropylthiazole-2-carboxylic Acid can be used as a reagent to prepare quinazoline substituted cyclopentane and proline-urea based macrocycles as Hepatitis C virus (HCV) NS3/4A protease inhibitors.