3-Methyl-isonicotinic acid

HCID 1502003CAS 4021-12-9

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1cnccc1C(=O)O
InChIKey: OSMAGAVKVRGYGR-UHFFFAOYSA-N
Molecular formula: C7H7NO2
Average molar mass: 137.14 g/mol
Monoisotopic mass: 137.04767846

Names & identifiers

Preferred name: 3-Methyl-isonicotinic acid
IUPAC: 3-methylpyridine-4-carboxylic acid
English name: 3-methylisonicotinic acid
Molecular formula: C7H7NO2
Molecular weight: 137

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 50.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 136

Safety & regulation

GHS classification

GHS Classification · 4 items

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.