4-(pyridin-3-ylformamido)butanoic acid

• ChemBase ID: 14094
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: c1(C(=O)NCCCC(=O)O)cccnc1
• Canonical SMILES: OC(=O)CCCNC(=O)c1cccnc1
• InChI: InChI=1S/C10H12N2O3/c13-9(14)4-2-6-12-10(15)8-3-1-5-11-7-8/h1,3,5,7H,2,4,6H2,(H,12,15)(H,13,14)
• InChIKey: NAJVRARAUNYNDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-ylformamido)butanoic acid
• IUPAC Traditional name: picamilon
• Synonyms: 4-(pyridin-3-ylformamido)butanoic acid; 4-[(Pyridin-3-ylcarbonyl)amino]butanoic acid; 3-[(3-Carboxypropyl)carbamoyl]pyridine; N-(3-Carboxypropyl)nicotinamide

Database IDs

• MDL Number: MFCD00186518
• PubChem SID: 160977401
• PubChem CID: 60608

CALCULATED PROPERTIES

• Acid pKa: 3.0240912
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9305928
• LogD (pH = 7.4): -3.4497225
• Log P: -0.88832474
• Molar Refractivity: 53.4152 cm^3
• Polarizability: 20.211308 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 0.325

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%