2-(pyridin-3-ylformamido)propanoic acid

• ChemBase ID: 45904
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: C(=O)(NC(C(=O)O)C)c1cnccc1
• Canonical SMILES: OC(=O)C(NC(=O)c1cccnc1)C
• InChI: InChI=1S/C9H10N2O3/c1-6(9(13)14)11-8(12)7-3-2-4-10-5-7/h2-6H,1H3,(H,11,12)(H,13,14)
• InChIKey: BXXVFSAYKXAKAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-ylformamido)propanoic acid
• IUPAC Traditional name: 2-(pyridin-3-ylformamido)propanoic acid
• Synonyms: N-(3-Pyridinylcarbonyl)alanine

Database IDs

• MDL Number: MFCD00460982
• PubChem SID: 162050667
• PubChem CID: 299355

CALCULATED PROPERTIES

• Acid pKa: 3.0226302
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.37997
• LogD (pH = 7.4): -3.5639682
• Log P: -0.8593534
• Molar Refractivity: 48.4547 cm^3
• Polarizability: 18.387362 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false