2-(phenylamino)pyridine-3-carboxylic acid

• ChemBase ID: 49664
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: c1(c(C(=O)O)cccn1)Nc1ccccc1
• Canonical SMILES: OC(=O)c1cccnc1Nc1ccccc1
• InChI: InChI=1S/C12H10N2O2/c15-12(16)10-7-4-8-13-11(10)14-9-5-2-1-3-6-9/h1-8H,(H,13,14)(H,15,16)
• InChIKey: UUMMTMQODCACRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylamino)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(phenylamino)pyridine-3-carboxylic acid
• Synonyms: 2-Anilinonicotinic acid

Database IDs

• CAS Number: 16344-24-4
• MDL Number: MFCD00128791
• PubChem SID: 162054427
• PubChem CID: 1481799

CALCULATED PROPERTIES

• Acid pKa: 1.885546
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9656434
• LogD (pH = 7.4): 0.5966103
• Log P: 2.2419677
• Molar Refractivity: 59.957 cm^3
• Polarizability: 22.490334 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false