에틸2,4-디메틸티아졸-5-카르복실레이트

Ethyl 2,4-dimethylthiazole-5-carboxylate

HCID 603810

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 7210-77-7
표준 SMILES: CCOC(=O)c1sc(C)nc1C
InChIKey: BXOIIRQIGYJTTB-UHFFFAOYSA-N
분자식: C8H11NO2S
평균 분자량: 185.25 g/mol
단동위원소 질량: 185.05104959

이름 및 식별자

우선 이름: Ethyl 2,4-dimethylthiazole-5-carboxylate
IUPAC: ethyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
현지명: 에틸2,4-디메틸티아졸-5-카르복실레이트
영어명: Ethyl 2,4-dimethylthiazole-5-carboxylate
분자식: C8H11NO2S
분자량: 185.24

이름 및 동의어

ethyl 2,4-dimethylthiazole-5-carboxylate7210-77-7Ethyl 2,4-dimethyl-1,3-thiazole-5-carboxylateMFCD000528745-Thiazolecarboxylic acid, 2,4-dimethyl-, ethyl esterethyl-2,4-dimethyl-Thiazole-5-CarboxylateAKOS002350028PD021458TS-02581EN300-64325Ethyl 2,4-dimethylthiazole-5-carboxylate, 97%Z48850645

이름 더 보기

에틸2,4-디메틸티아졸-5-카르복실레이트ST5197455AURORA 13796ZINC00120231ETHYL 2,4-DIMEBUTTPARK 75\12-25RARECHEM AL BI 1354Febuxostat related Compound 3Ethyl 2,4-dimethyl-5-thiazolecarboxylateETHYL 2,4-DIMETHYL-THIAZOL-5-YL-CARBOXYLATE

BB 02381532,4-Dimethyl-thiazole-5-carboxylic acid ethyl esterSCHEMBL2498385ethyl 2,4-dimethylthiazole-5-DTXSID70345334ALBB-027645SBB059582STK417951

데이터베이스 식별자

CAS: 7210-77-7
PubChem CID: 603810
DTXSID: DTXSID70345334
EC Number: 156-394-0
Nikkaji: J40.171D

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 67.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 174

물리화학적 성질

녹는점: 46 · 46-50 °C
끓는 점: 254.3 · 254.3±20.0 °C(Predicted)
밀도: 1.164 · 1.164±0.06 g/cm3(Predicted)
인화점: 110 ℃ · >110℃
저장 조건: Sealed in dry,Room Temperature
용해도: 30 mg/ml; · DMF: 30 mg/ml; DMSO: 20 mg/ml; Ethanol: 50 mg/ml; Ethanol:PBS (pH 7.2) (1:10): 0.1 mg/ml
물리적 상태: 결정성 고체
산도 계수 (pKa): 2.29 · 2.29±0.10(Predicted)
색상: Off-white to light brown
InChI: 1S/C8H11NO2S/c1-4-11-8(10)7-5(2)9-6(3)12-7/h4H2,1-3H3
InChIKey: BXOIIRQIGYJTTB-UHFFFAOYSA-N
SMILES: CCOC(=O)c1sc(C)nc1C

화학적 성질

off-white to yellow powder or chunks

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29341000
risk_code: 36/37/38
safety_code: 24/25
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

개요ethyl-2,4-dimethyl-Thiazole-5-carboxylate is a highly functionalized and biased thiazole used for drug discovery. It is used as a heterocyclic building block to specifically modify lead compounds.