6-chloro-3-methylpyrimidine-2,4(1H,3H)-dione

HCID 96141CAS 4318-56-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cn1c(=O)cc(Cl)[nH]c1=O
InChIKey: SGLXGFAZAARYJY-UHFFFAOYSA-N
분자식: C5H5ClN2O2
평균 분자량: 160.56 g/mol
단동위원소 질량: 160.00395508

개요

6-Chloro-3-methyluracil is an organohalogen compound and a member of pyrimidines.

이름 및 식별자

우선 이름: 6-chloro-3-methylpyrimidine-2,4(1H,3H)-dione
IUPAC: 6-chloro-3-methyl-1H-pyrimidine-2,4-dione
영어명: 6-Chloro-3-methyluracil
분자식: C5H5ClN2O2
분자량: 160.56

이름 및 동의어

6-chloro-3-methylpyrimidine-2,4(1H,3H)-dione6-Chloro-3-methylpyrimidine-2,4[1H,3H]-dioneRefChem:541670610-113-26-Chloro-3-methyluracil4318-56-33-Methyl-6-chlorouracil6-chloro-3-methyl-1H-pyrimidine-2,4-dione2,4(1H,3H)-Pyrimidinedione, 6-chloro-3-methyl-MFCD010748376-chloro-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dioneNSC55976

이름 더 보기

6-chloro-2-hydroxy-3-MethylpyriMidin-4(3H)-oneChloro-3-Methylura6-Chloro-3-Methyuracil3-METHYL-6-CHLOROURACIAlogliptin Impurity 866-Chloro-3-methyluraci6-Chloro-3-dimethyl uracil

NSC-55976AYQ4JL346JDTXSID001957636-Chloro-3-methyl-2,4(1H,3H)-pyrimidinedioneHMS2629J15Alogliptin intermediateTrelagliptin intermediateC2300

데이터베이스 식별자

CAS: 4318-56-3
PubChem CID: 96141
DTXSID: DTXSID00195763
ChEMBL: CHEMBL1556752
ChEBI: CHEBI:189258
UNII: AYQ4JL346J
EC Number: 610-113-2
Nikkaji: J348.053D

물성

구조 계산 물성

XLogP: 0
극성 표면적: 49.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 224

물리화학적 성질

녹는점: 278 · 278-280°C (dec.)
밀도: 0 · 0,896 gr/cm
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 7.16 · 7.16±0.40(Predicted)
색상: 흰색에서 거의 흰색
BRN: 511456 · 511456
InChI: InChI=1S/C5H5ClN2O2/c1-8-4(9)2-3(6)7-5(8)10/h2H,1H3,(H,7,10)
InChIKey: SGLXGFAZAARYJY-UHFFFAOYSA-N
SMILES: C1(=O)NC(Cl)=CC(=O)N1C

화학적 성질

White solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.