5-Acetyl-4-methylthiazole

HCID 162292CAS 38205-55-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(=O)c1scnc1C
InChIKey: MBLHLRLBSIWLMG-UHFFFAOYSA-N
분자식: C6H7NOS
평균 분자량: 141.19 g/mol
단동위원소 질량: 141.02483484

개요

5-Acetyl-4-methylthiazole is an aromatic ketone.

이름 및 식별자

우선 이름: 5-Acetyl-4-methylthiazole
IUPAC: 1-(4-methyl-1,3-thiazol-5-yl)ethanone
영어명: 4-Methyl-5-acetyl thiazole
분자식: C6H7NOS
분자량: 141.19

이름 및 동의어

38205-55-91-(4-Methylthiazol-5-yl)ethanone5-Acetyl-4-methylthiazoleEthanone, 1-(4-methyl-5-thiazolyl)-DTXSID00191588RefChem:101872DTXCID401140791-(4-Methyl-1,3-thiazol-5-yl)ethanone4-Methyl-5-acetyl thiazoleMFCD090290461-(4-Methylthiazol-5-yl)ethan-1-one1-(4-methyl-5-thiazolyl)ethanone

이름 더 보기

CYP2E1-IN-11-(4-Methylthiazol-5-yl)1-(4-methyl-1,3-thiazol-5-yl)ethanone USP/EP/BP1-(4-methyl-1,3-thiazol-5-yl)ethanone(SALTDATA: 0.15H2O)

1-(4-methyl-1,3-thiazol-5-yl)ethan-1-oneCYP2E1 inhibitor Q11SCHEMBL969507Thiazole, 5-acetyl-4-methylorb3027526SCHEMBL5725392WLZ5140CHEBI:166503

데이터베이스 식별자

CAS: 38205-55-9
PubChem CID: 162292
DTXSID: DTXSID00191588
ChEBI: CHEBI:166503
EC Number: 830-045-9
Nikkaji: J1.252.740C

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 58.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 126

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Metabolite of Clomethiazole

물리화학적 성질

녹는점: 28 · 28-29 °C
끓는 점: 107 · 107-108 °C(Press: 13 Torr)
밀도: 1.177 · 1.177±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 1.25 · 1.25±0.10(Predicted)
냄새: 0.01 % · 프로필렌 글리콜 중 0.01%. 구운 견과류 유황
냄새 유형: 견과류
LogP: 0.35 · 0.350 (est)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.