4-Methyl-2-(methylsulfanyl)pyrimidine

HCID 821261

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 14001-63-9
표준 SMILES: CSc1nccc(C)n1
InChIKey: UCERVHYBSTYCQS-UHFFFAOYSA-N
분자식: C6H8N2S
평균 분자량: 140.21 g/mol
단동위원소 질량: 140.04081926

이름 및 식별자

우선 이름: 4-Methyl-2-(methylsulfanyl)pyrimidine
IUPAC: 4-methyl-2-methylsulfanylpyrimidine
영어명: 4-Methyl-2-(methylsulfanyl)pyrimidine
분자식: C6H8N2S
분자량: 140.21

이름 및 동의어

14001-63-94-Methyl-2-(methylthio)pyrimidine4-METHYL-2-(METHYLSULFANYL)PYRIMIDINEDTXSID50356302RefChem:525074DTXCID20307361604-169-74-Methyl-2(methylsulfanyl)pyrimidinepyrimidine, 4-methyl-2-(methylthio)-4-methyl-2-methylsulfanylpyrimidineMFCD000232424-methyl-2-methylsulfanyl-pyrimidine

이름 더 보기

SPECS AR-527/429795484-Methyl-2-Thiomethyl Pyrimidine4-Methyl-2-(Methylthio)pyriMidine 97%4-Methyl-2-(methylthio)pyrimidine ,97%Pyrimidine, 4-methyl-2-(methylthio)- (6CI, 8CI, 9CI)

4-Methyl-2-(methylsulphanyl)pyrimidineSCHEMBL1484394-methyl-2-methylthiopyrimidinemethyl 4-methyl-2-pyrimidinyl sulfideAKOS005070860SY0649526Y-06052-methylthio-4-methylpyrimidine

데이터베이스 식별자

CAS: 14001-63-9
PubChem CID: 821261
DTXSID: DTXSID50356302
EC Number: 604-169-7
Nikkaji: J148.003K

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 51.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 87.1

물리화학적 성질

끓는 점: 78 · 78-80°/1mm
밀도: 1.007 g/mL · 1.007 g/mL at 25 °C
굴절률: 20 · n20/D 1.572
인화점: 220 °F · 220 °F
저장 조건: 2 · 2-8°C
물리적 상태: 액체
산도 계수 (pKa): 1.35 · 1.35±0.20(Predicted)
색상: 어두운 갈색
InChI: InChI=1S/C6H8N2S/c1-5-3-4-7-6(8-5)9-2/h3-4H,1-2H3
InChIKey: UCERVHYBSTYCQS-UHFFFAOYSA-N
SMILES: C1(SC)=NC=CC(C)=N1

화학적 성질

Colorless to yellow to red liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (90.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (90.9%)

안전 데이터

wgk: 3
HS 번호: 29335990
risk_code: 22-37/38-41
hazard_code: Xn
safety_code: 26-39
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도4-Methyl-2-(methylthio)pyrimidine is used as a reagent to prepare pyrazolopyrimidines and pyrazolotriazines, both of which display potent activity against herpes viruses. 4-Methyl-2-(methylthio)pyrimidine is also used as a starting material to synthesize 4-substituted-2-aminopyrimidines (e.g. 2-amino-4-ethylpyridine [A609500]), novel c-Jun N-terminal kinase (JNK) inhibitors.