1-(Difluoromethyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid

HCID 21885875

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 677761-98-7
標準SMILES: O=C(O)c1ccc(=O)n(C(F)F)c1
InChIKey: AZMITOFROYTOFN-UHFFFAOYSA-N
分子式: C7H5F2NO3
平均分子量: 189.12 g/mol

名称と識別子

優先名称: 1-(Difluoromethyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid
IUPAC: 1-(difluoromethyl)-6-oxopyridine-3-carboxylic acid
英語名: 1-(difluoromethyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid
分子式: C7H5F2NO3
分子量: 189.12

名称と別名

1-(Difluoromethyl)-6-oxo-1,6-dihydropyridine-3-carboxylic Acid677761-98-7RefChem:427685109-311-71-(difluoromethyl)-6-oxopyridine-3-carboxylic acidMFCD18791594SCHEMBL1852937SY518025DS-020526CS-04548431-(difluoromethyl)-6-oxo-pyridine-3-carboxylic acid1-Difluoromethyl-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid

名称をさらに表示

3-Pyridinecarboxylic acid, 1-(difluoromethyl)-1,6-dihydro-6-oxo-

データベース識別子

CAS: 677761-98-7
PubChem CID: 21885875
EC Number: 109-311-7

物性

構造計算による物性

XLogP: 0.6
極性表面積: 57.6 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 13
形式電荷: 0
複雑度: 309

物理化学的性質

沸点: 321.5 · 321.5±42.0 °C(Predicted)
比重(密度): 1.565 · 1.565±0.06 g/cm3(Predicted)
酸解離定数(Pka): 3.48 · 3.48±0.50(Predicted)

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)

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