4-Chloro-2-methylthiopyrimidine

HCID 97113CAS 49844-90-8

기본 정보

표준 SMILES: CSc1nccc(Cl)n1
InChIKey: DFOHHQRGDOQMKG-UHFFFAOYSA-N
분자식: C5H5ClN2S
평균 분자량: 160.63 g/mol
단동위원소 질량: 159.98619684

이름 및 식별자

우선 이름: 4-Chloro-2-methylthiopyrimidine
IUPAC: 4-chloro-2-methylsulfanylpyrimidine
영어명: 4-Chloro-2-methylthiopyrimidine
분자식: C5H5ClN2S
분자량: 160.62

이름 및 동의어

49844-90-84-Chloro-2-methylthiopyrimidine4-Chloro-2-(methylthio)pyrimidinepyrimidine, 4-chloro-2-(methylthio)-DTXSID60198114EINECS 256-500-6NSC 100866RefChem:98390DTXCID90120605256-500-6DFOHHQRGDOQMKG-UHFFFAOYSA-N4-chloro-2-(methylsulfanyl)pyrimidine

이름 더 보기

4-Chloro-2-(methylthio)pyrimidine 97%4-Chloro-2-(Methylthio)py...2-methylthio-4-chloropyrimine2-(Methylthio)-4-chloropyrimidine4-Chloro-2-methylthiopyrimidine,97%4-Chloro-2-(methylmercapto)pyrimidine

4-chloro-2-methylsulfanylpyrimidine4-Chloro-2-methylsulfanyl-pyrimidineMFCD00006083SCHEMBL189476-Chloro-2-methylthiopyrimidinePS-57424-chloro-2-(methylthio) pyrimidineNSC100866

데이터베이스 식별자

CAS: 49844-90-8
PubChem CID: 97113
DTXSID: DTXSID60198114
EC Number: 256-500-6
Nikkaji: J240.165G

물성

구조 계산 물성

XLogP: 2
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: 91

물리화학적 성질

녹는점: 2 °C · −2 °C(lit.)
끓는 점: 139 · 139-140 °C36 mm Hg(lit.)
밀도: 1.381 g/mL · 1.381 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.6(lit.)
인화점: 230 °F · >230 °F
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
물리적 상태: 액체
산도 계수 (pKa): -0.56 · -0.56±0.20(Predicted)
색상: Colorless to Red to Green
수용성: 물에 섞이거나 혼합하기 어렵지 않습니다.
BRN: 118042 · 118042
InChI: InChI=1S/C5H5ClN2S/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3
InChIKey: DFOHHQRGDOQMKG-UHFFFAOYSA-N
SMILES: C1(SC)=NC=CC(Cl)=N1

화학적 성질

Clear yellow to brown liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (97.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Corr. 1B (97.9%)

안전 데이터

wgk: 3
ridadr: UN 1760 8/PG 2
HS 번호: 29335990
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-45
포장분류: III
위험 등급: 8
F 고인화성물질: 10-13-23
위험 참고 사항: Corrosive/Hygroscopic
Hazard Classifications: Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야 · 1건

용도It finds it application as a building block used in medicinal chemistry synthesis. 4-Chloro-2-methylthiopyrimidine is used in the total synthesis of the marine alkaloid variolin B1 and 2-hydroxy-4-pyrimidinecarboxylic acid. It is also used in the synthesis of 2,4-disubstituted pyrimidines, a novel class of KDR kinase inhibitors.