5-Bromo-3-methyl-2-(methylthio)pyrimidin-4(3H)-one

HCID 3264666CAS 81560-06-7

기본 정보

표준 SMILES: CSc1ncc(Br)c(=O)n1C
InChIKey: RQCGQRXVWJCBGM-UHFFFAOYSA-N
분자식: C6H7BrN2OS
평균 분자량: 235.1 g/mol

이름 및 식별자

우선 이름: 5-Bromo-3-methyl-2-(methylthio)pyrimidin-4(3H)-one
IUPAC: 5-bromo-3-methyl-2-methylsulfanylpyrimidin-4-one
영어명: 5-bromo-3-methyl-2-(methylthio)pyrimidin-4(3H)-one
분자식: C6H7BrN2OS
분자량: 235.1

이름 및 동의어

5-Bromo-3-methyl-2-(methylthio)pyrimidin-4(3H)-one81560-06-7MFCD009943555-bromo-3-methyl-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one4(3H)-Pyrimidinone, 5-bromo-3-methyl-2-(methylthio)-5-bromo-3-methyl-2-methylsulfanylpyrimidin-4-one5-bromo-3-methyl-2-methylsulfanyl-pyrimidin-4-oneSCHEMBL2070835RQCGQRXVWJCBGM-UHFFFAOYSA-NAS-94242SY333796DB-317475

이름 더 보기

5-Bromo-3-methyl-2-(methylsulfanyl)pyrimidin-4(3H)-one

CS-0134631E81660F6187745-bromo-3-methyl-2-methylthio-4(3H)-pyrimidinone

데이터베이스 식별자

CAS: 81560-06-7
PubChem CID: 3264666
EC Number: 185-382-8

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 58 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 249

물리화학적 성질

끓는 점: 280.2 · 280.2±50.0 °C(Predicted)
밀도: 1.69 · 1.69±0.1 g/cm3(Predicted)
산도 계수 (pKa): -0.27 · -0.27±0.70(Predicted)
InChI: InChI=1S/C6H7BrN2OS/c1-9-5(10)4(7)3-8-6(9)11-2/h3H,1-2H3
InChIKey: RQCGQRXVWJCBGM-UHFFFAOYSA-N
SMILES: C1(SC)=NC=C(Br)C(=O)N1C

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.