2-{[4-(pyridin-2-yl)phenyl]formamido}acetic acid

• ChemBase ID: 177176
• Molecular Formular: C14H12N2O3
• Molecular Mass: 256.25668
• Monoisotopic Mass: 256.08479225
• SMILES: c1cccnc1c1ccc(cc1)C(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)c1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C14H12N2O3/c17-13(18)9-16-14(19)11-6-4-10(5-7-11)12-3-1-2-8-15-12/h1-8H,9H2,(H,16,19)(H,17,18)
• InChIKey: AGXRTZITFWDMAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(pyridin-2-yl)phenyl]formamido}acetic acid
• IUPAC Traditional name: {[4-(pyridin-2-yl)phenyl]formamido}acetic acid
• Synonyms: N-[4-(2-Pyridinyl)benzoyl]glycine

Database IDs

• PubChem SID: 164233086
• PubChem CID: 71751891

CALCULATED PROPERTIES

• Acid pKa: 3.4608402
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5977416
• LogD (pH = 7.4): -2.0090675
• Log P: 0.35025436
• Molar Refractivity: 68.725 cm^3
• Polarizability: 27.40053 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P992160

A metabolite of Atazanavir (A790051).