3-Methyl-isonicotinic acid

HCID 1502003CAS 4021-12-9

基本情報

標準SMILES: Cc1cnccc1C(=O)O
InChIKey: OSMAGAVKVRGYGR-UHFFFAOYSA-N
分子式: C7H7NO2
平均分子量: 137.14 g/mol
単同位体質量: 137.04767846

名称と識別子

優先名称: 3-Methyl-isonicotinic acid
IUPAC: 3-methylpyridine-4-carboxylic acid
英語名: 3-methylisonicotinic acid
分子式: C7H7NO2
分子量: 137

名称と別名

3-Methyl-isonicotinic acidRefChem:504087676-206-53-methylisonicotinic acid4021-12-93-Methyl-4-pyridinecarboxylic acid3-methylpyridine-4-carboxylic acid3-METHYL ISONICOTINIC ACIDMFCD0012887040211-20-94-PYRIDINECARBOXYLIC ACID, 3-METHYL-3-methylisonicotinicacid

名称をさらに表示

methyl isonicotinic acid3-methyl iso nicotinic acidSCHEMBL115797SCHEMBL30281300DTXSID80960633OSMAGAVKVRGYGR-UHFFFAOYSA-NALBB-031683SBB028020

データベース識別子

CAS: 4021-12-9、40211-20-9
PubChem CID: 1502003
DTXSID: DTXSID80960633
EC Number: 676-206-5
Nikkaji: J1.062.436C

物性

構造計算による物性

XLogP: 0.7
極性表面積: 50.2 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: 10
形式電荷: 0
複雑度: 136

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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.