(4-Chloro-2-(methylthio)pyrimidin-5-yl)methanol

HCID 59419388

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1044145-59-6
표준 SMILES: CSc1ncc(CO)c(Cl)n1
InChIKey: ADJUHOQFENGHSW-UHFFFAOYSA-N
분자식: C6H7ClN2OS
평균 분자량: 190.65 g/mol
단동위원소 질량: 189.99676152

이름 및 식별자

우선 이름: (4-Chloro-2-(methylthio)pyrimidin-5-yl)methanol
IUPAC: (4-chloro-2-methylsulfanylpyrimidin-5-yl)methanol
영어명: (4-CHLORO-2-METHYLSULFANYL-PYRIMIDIN-5-YL)-METHANOL
분자식: C6H7ClN2OS
분자량: 190.65

이름 및 동의어

(4-Chloro-2-(methylthio)pyrimidin-5-yl)methanol[4-Chloro-2-(methylthio)pyrimidin-5-yl]methanolRefChem:402588836-268-81044145-59-6[4-Chloro-2-(methylsulfanyl)pyrimidin-5-yl]methanol(4-CHLORO-2-METHYLSULFANYL-PYRIMIDIN-5-YL)-METHANOLMFCD11858523(4-chloro-2-methylsulfanylpyrimidin-5-yl)methanol4-Chloro-5-(hydroxymethyl)-2-(methylthio)pyrimidineSCHEMBL1355444DTXSID10731939

이름 더 보기

1042034-Chloro-2-(methylthio)-5-pyrimidinemethanol5-Pyrimidinemethanol, 4-chloro-2-(methylthio)-(4-CHLORO-2-METHYLSULFANYL-PYRIMIDIN-5-YL)-METHANOL ISO 9001：2015 REACH

ADJUHOQFENGHSW-UHFFFAOYSA-NAKOS016004510PB13454AS-50847SY023012DB-059134CS-00529824-Chloro-2-(methylthio)pyrimidine-5-methanol

데이터베이스 식별자

CAS: 1044145-59-6
PubChem CID: 59419388
DTXSID: DTXSID10731939
EC Number: 836-268-8

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 71.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 127

물리화학적 성질

끓는 점: 339.6 · 339.6±27.0 °C(Predicted)
밀도: 1.45 · 1.45
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 12.54 · 12.54±0.10(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.