3-メチル-6-クロロピリミジン-2,4(1H,3H)-ジオン

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

HCID 96141CAS 4318-56-3

部分構造検索類似構造を探す

基本情報

標準SMILES: Cn1c(=O)cc(Cl)[nH]c1=O
InChIKey: SGLXGFAZAARYJY-UHFFFAOYSA-N
分子式: C5H5ClN2O2
平均分子量: 160.56 g/mol
単同位体質量: 160.00395508

概要

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

名称と識別子

優先名称: 6-chloro-3-methylpyrimidine-2,4(1H,3H)-dione
IUPAC: 6-chloro-3-methyl-1H-pyrimidine-2,4-dione
現地名: 3-メチル-6-クロロピリミジン-2,4(1H,3H)-ジオン
英語名: 6-Chloro-3-methyluracil
分子式: C5H5ClN2O2
分子量: 160.56

名称と別名

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

名称をさらに表示

6-クロロ-3-メチルピリミジン-2,4(1H,3H)-ジオン3-メチル-6-クロロピリミジン-2,4(1H,3H)-ジオン3-メチル-6-クロロウラシル6-クロロ-3-メチルウラシル3-メチル-6-クロロ-1,2,3,4-テトラヒドロピリミジン-2,4-ジオン6-クロロ-3-メチル-1,2,3,4-テトラヒドロピリミジン-2,4-ジオン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

データベース識別子

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

物性

構造計算による物性

XLogP: 0
極性表面積: 49.4 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 224

物理化学的性質

融点: 278 · 278-280°C (dec.)
比重(密度): 0 · 0,896 gr/cm
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 7.16 · 7.16±0.40(Predicted)
色: White to Almost white
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
CAS データベース: 4318 · 4318-56-3(CAS DataBase Reference)

化学的性質

化学的特性White solid

安全と法規制

GHS分類

GHS Classification · 4 件

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.