2-(phenylformamido)-3-(pyridin-3-yl)propanoic acid

• ChemBase ID: 274324
• Molecular Formular: C15H14N2O3
• Molecular Mass: 270.28326
• Monoisotopic Mass: 270.10044232
• SMILES: C(=O)(NC(C(=O)O)Cc1cnccc1)c1ccccc1
• Canonical SMILES: OC(=O)C(NC(=O)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C15H14N2O3/c18-14(12-6-2-1-3-7-12)17-13(15(19)20)9-11-5-4-8-16-10-11/h1-8,10,13H,9H2,(H,17,18)(H,19,20)
• InChIKey: XUFQMVLHUVVSHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylformamido)-3-(pyridin-3-yl)propanoic acid
• IUPAC Traditional name: 2-(phenylformamido)-3-(pyridin-3-yl)propanoic acid
• Synonyms: 2-(phenylformamido)-3-(pyridin-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD18838781
• PubChem SID: 164330234
• PubChem CID: 301290

CALCULATED PROPERTIES

• Acid pKa: 3.4218721
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16583791
• LogD (pH = 7.4): -1.6826766
• Log P: 0.46579286
• Molar Refractivity: 73.0737 cm^3
• Polarizability: 27.905033 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 0.884

Product Information

• Purity: 95%