2-(phenylformamido)-3-(pyridin-3-yl)prop-2-enoic acid

• ChemBase ID: 274147
• Molecular Formular: C15H12N2O3
• Molecular Mass: 268.26738
• Monoisotopic Mass: 268.08479225
• SMILES: C(=C\c1cnccc1)(/NC(=O)c1ccccc1)\C(=O)O
• Canonical SMILES: OC(=O)/C(=C\c1cccnc1)/NC(=O)c1ccccc1
• InChI: InChI=1S/C15H12N2O3/c18-14(12-6-2-1-3-7-12)17-13(15(19)20)9-11-5-4-8-16-10-11/h1-10H,(H,17,18)(H,19,20)
• InChIKey: ZGESMGHIJHPTEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00416237
• PubChem SID: 164330057
• PubChem CID: 1551559

CALCULATED PROPERTIES

• Acid pKa: 3.507721
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.24400055
• LogD (pH = 7.4): -1.7812084
• Log P: 0.44602293
• Molar Refractivity: 74.6422 cm^3
• Polarizability: 27.730558 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.305

Product Information

• Purity: 95%