기본 정보
- CAS
61044-96-0- 표준 SMILES
CSc1ncc(C)c(Cl)n1- InChIKey
QZXWPYARYIQHIS-UHFFFAOYSA-N- 분자식
- C6H7ClN2S
- 평균 분자량
- 174.65 g/mol
- 단동위원소 질량
- 174.0018471
이름 및 식별자
- 우선 이름
- 4-Chloro-5-methyl-2-(methylthio)pyrimidine
- IUPAC
- 4-chloro-5-methyl-2-methylsulfanylpyrimidine
- 영어명
- 4-Chloro-5-methyl-2-methylsulfanyl-pyrimidine
- 분자식
- C6H7ClN2S
- 분자량
- 174.65
이름 및 동의어
4-Chloro-5-methyl-2-(methylthio)pyrimidineRefChem:521484826-640-861044-96-04-chloro-5-methyl-2-methylsulfanylpyrimidine4-CHLORO-5-METHYL-2-METHYLSULFANYL-PYRIMIDINE4-CHLORO-5-METHYL-2-(METHYLSULFANYL)PYRIMIDINEMFCD099519612-methylsulphenyl-4-chloro-5-methyl-pyrimidinePyrimidine, 4-chloro-5-methyl-2-(methylthio)-4-chloro-5-methyl-2-methylsulfanyl pyrimidineSCHEMBL3257090
이름 더 보기
4-CHLORO-5-METHYL-2-METHYLSULFANYL-PYRIMIDINE ISO 9001：2015 REACH
SCHEMBL28640292DTXSID00634980QZXWPYARYIQHIS-UHFFFAOYSA-NAKOS006314425CS-W022151SB57581AC-37247DS-16061
데이터베이스 식별자
- CAS
61044-96-0- PubChem CID
- 23562708
- DTXSID
DTXSID00634980- EC Number
- 826-640-8
- Nikkaji
- J1.309.676G
물성
구조 계산 물성
- XLogP
- 2.4
- 극성 표면적
- 51.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 112
물리화학적 성질
- 녹는점
- 35 ℃ · 35℃
- 끓는 점
- 263 ℃ · 263℃
- 밀도
- 1.3 · 1.30
- 인화점
- 113 ℃ · 113℃
- 저장 조건
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- 산도 계수 (pKa)
- -0.16 · -0.16±0.29(Predicted)
- InChI
- InChI=1S/C6H7ClN2S/c1-4-3-8-6(10-2)9-5(4)7/h3H,1-2H3
- InChIKey
- QZXWPYARYIQHIS-UHFFFAOYSA-N
- SMILES
- C1(SC)=NC=C(C)C(Cl)=N1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
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)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)
안전 데이터
- HS 번호
- 2933599590
화학 및 산업
응용 분야
용도4-Chloro-5-methyl-2-(methylthio)pyrimidine is a useful reactant in the preparation of 1,2-dihydropyrimido[4,5-c]pyridazine based inhibitor for lymphocyte specific kinase (Lck).
상·하류 제품 정보
상류 원료
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