4-(pyridin-4-ylformamido)butanoic acid

• ChemBase ID: 179854
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: C(=O)(c1ccncc1)NCCCC(=O)O
• Canonical SMILES: O=C(c1ccncc1)NCCCC(=O)O
• InChI: InChI=1S/C10H12N2O3/c13-9(14)2-1-5-12-10(15)8-3-6-11-7-4-8/h3-4,6-7H,1-2,5H2,(H,12,15)(H,13,14)
• InChIKey: CZOQVDHADMADNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-4-ylformamido)butanoic acid
• IUPAC Traditional name: 4-(pyridin-4-ylformamido)butanoic acid
• Synonyms: Isonicotinoyl Gaba

Database IDs

• CAS Number: 67036-49-1
• PubChem SID: 164235764
• PubChem CID: 194245

CALCULATED PROPERTIES

• Acid pKa: 2.9442885
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8834134
• LogD (pH = 7.4): -3.4297066
• Log P: -0.8042301
• Molar Refractivity: 53.4152 cm^3
• Polarizability: 20.210674 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Mechanism of Action: Gabaminergic

Product Information

• Application(s): Anticonvulsant; Gabaminergic; Nootropic; Psychosedative; Tranquilizer