1-[2-(Methylsulfanyl)pyrimidin-4-yl]ethan-1-one

HCID 11658348

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 496863-48-0
표준 SMILES: CSc1nccc(C(C)=O)n1
InChIKey: WXQMROLQWGTVBM-UHFFFAOYSA-N
분자식: C7H8N2OS
평균 분자량: 168.22 g/mol
단동위원소 질량: 168.03573406

이름 및 식별자

우선 이름: 1-[2-(Methylsulfanyl)pyrimidin-4-yl]ethan-1-one
IUPAC: 1-(2-methylsulfanylpyrimidin-4-yl)ethanone
영어명: Ethanone, 1-[2-(methylthio)-4-pyrimidinyl]- (9CI)
분자식: C7H8N2OS
분자량: 168.22

이름 및 동의어

1-[2-(methylsulfanyl)pyrimidin-4-yl]ethan-1-one1-(2-(methylsulfanyl)pyrimidin-4-yl)ethan-1-oneRefChem:421292889-768-3496863-48-01-(2-(methylthio)pyrimidin-4-yl)ethanone1-(2-methylsulfanylpyrimidin-4-yl)ethanone1-[2-(METHYLSULFANYL)-4-PYRIMIDINYL]-1-ETHANONEMFCD09263472Ethanone, 1-[2-(methylthio)-4-pyrimidinyl]- (9CI)4-acetyl-2-methylthiopyrimidine1-(2-(Methylthio)pyrimidin-4-yl)ethan-1-one

이름 더 보기

4-Acetyl-2-(methylsulphanyl)pyrimidine1-[2-(Methylthio)-4-pyrimidinyl]ethanone1-[2-(Methylsulfanyl)pyriMidin-4-yl]-1-ethanone

1-(2-Methylsulfanyl-pyrimidin-4-yl)-ethanone1-[2-(methylthio)pyrimidin-4-yl]ethanoneEthanone, 1-[2-(methylthio)-4-pyrimidinyl]-4-Acetyl-2-(methylthio)pyrimidineSCHEMBL750794DTXSID10470134WXQMROLQWGTVBM-UHFFFAOYSA-NSBB069033

데이터베이스 식별자

CAS: 496863-48-0
PubChem CID: 11658348
DTXSID: DTXSID10470134
EC Number: 889-768-3

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 68.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 151

물리화학적 성질

끓는 점: 301 ℃ · 301℃
밀도: 1.23 · 1.23
인화점: 136 ℃ · 136℃
저장 조건: Inert atmosphere,Room Temperature
산도 계수 (pKa): -1.05 · -1.05±0.20(Predicted)
InChI: InChI=1S/C7H8N2OS/c1-5(10)6-3-4-8-7(9-6)11-2/h3-4H,1-2H3
InChIKey: WXQMROLQWGTVBM-UHFFFAOYSA-N
SMILES: C(=O)(C1C=CN=C(SC)N=1)C

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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 CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

안전 데이터

HS 번호: 2933599590
위험 등급: IRRITANT

화학 및 산업

상·하류 제품 정보

상류 원료

공급사51 곳

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Sichuan Biosynce Pharmatech Co., Ltd.[email protected]

宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]

화합물 노트

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