3-phenyl-2-(pyridin-3-ylformamido)propanoic acid

• ChemBase ID: 264900
• Molecular Formular: C15H14N2O3
• Molecular Mass: 270.28326
• Monoisotopic Mass: 270.10044232
• SMILES: C(=O)(NC(C(=O)O)Cc1ccccc1)c1cnccc1
• Canonical SMILES: OC(=O)C(NC(=O)c1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C15H14N2O3/c18-14(12-7-4-8-16-10-12)17-13(15(19)20)9-11-5-2-1-3-6-11/h1-8,10,13H,9H2,(H,17,18)(H,19,20)
• InChIKey: KSZPRUJKMRILRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-2-(pyridin-3-ylformamido)propanoic acid
• IUPAC Traditional name: 3-phenyl-2-(pyridin-3-ylformamido)propanoic acid
• Synonyms: 3-phenyl-2-(pyridin-3-ylformamido)propanoic acid

Database IDs

• MDL Number: MFCD00420584
• PubChem SID: 164320810
• PubChem CID: 336554

CALCULATED PROPERTIES

• Acid pKa: 3.2320852
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.45822746
• LogD (pH = 7.4): -1.8408318
• Log P: 0.7922667
• Molar Refractivity: 73.0737 cm^3
• Polarizability: 27.907965 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 1.628

Product Information

• Purity: 95%