CAS 1240390-28-6 2,4-Dichloropyrimidine-5-carboxamide (HCID 21223080)

基本情報

CAS: 1240390-28-6
標準SMILES: NC(=O)c1cnc(Cl)nc1Cl
InChIKey: OACCNUGECQQVLB-UHFFFAOYSA-N
分子式: C5H3Cl2N3O
平均分子量: 192 g/mol
単同位体質量: 190.9653171

名称と識別子

優先名称: 2,4-Dichloropyrimidine-5-carboxamide
IUPAC: 2,4-dichloropyrimidine-5-carboxamide
現地名: 2,4-ジクロロピリミジン-5-カルボキサミド
英語名: 2,4-di-chloropyrimidine 5-carboxylic acid amide
分子式: C5H3Cl2N3O
分子量: 192

名称と別名

1240390-28-62,4-dichloropyrimidine-5-carboxamideDTXSID50611463RefChem:246359DTXCID40562218826-976-52,4-Dichloropyrimidine-5-carboxylic acid amideMFCD166581332,4-di-chloropyrimidine 5-carboxylic acid amide5-Pyrimidinecarboxamide, 2,4-dichloro-2,4-dichloro-5-pyrimidinecarboxamideSCHEMBL914000

名称をさらに表示

2,4-ジクロロピリミジン-5-カルボキサミド2.4-dichloropyrimidine-5-formamide2,4-Dichloropyrimidine-5-carboxamide 95%5-Carbamoyl-2,4-dichloropyrimidine, 5-Carbamoyl-2,4-dichloro-1,3-diazine

AMY3714OACCNUGECQQVLB-UHFFFASCHEMBL8505560SCHEMBL29724129OACCNUGECQQVLB-UHFFFAOYSA-N2,4-dichloro-pyrimidine-5-carboxamideAKOS0159986305-aminocarbonyl-2,4-dichloropyrimidine

データベース識別子

CAS: 1240390-28-6
PubChem CID: 21223080
DTXSID: DTXSID50611463
EC Number: 826-976-5

物性

構造計算による物性

XLogP: 1
極性表面積: 68.9 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 166

物理化学的性質

沸点: 364 ℃ · 364℃
比重(密度): 1.62 · 1.620
闪点: 174 ℃ · 174℃
貯蔵温度: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
外見: solid
酸解離定数(Pka): 12.74 · 12.74±0.50(Predicted)
InChI: 1S/C5H3Cl2N3O/c6-3-2(4(8)11)1-9-5(7)10-3/h1H,(H2,8,11)
InChIKey: OACCNUGECQQVLB-UHFFFAOYSA-N
SMILES: NC(C1=CN=C(N=C1Cl)Cl)=O

安全と法規制

GHS分類

GHS Classification · 4 件

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)

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.