2-(phenylamino)pyridine-4-carboxylic acid

• ChemBase ID: 49663
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: C(=O)(c1cc(ncc1)Nc1ccccc1)O
• Canonical SMILES: OC(=O)c1ccnc(c1)Nc1ccccc1
• InChI: InChI=1S/C12H10N2O2/c15-12(16)9-6-7-13-11(8-9)14-10-4-2-1-3-5-10/h1-8H,(H,13,14)(H,15,16)
• InChIKey: HZRCPZQBVMUEOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylamino)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(phenylamino)pyridine-4-carboxylic acid
• Synonyms: 2-Anilinoisonicotinic acid

Database IDs

• CAS Number: 1019461-36-9
• MDL Number: MFCD11131955
• PubChem SID: 162054426
• PubChem CID: 28399937

CALCULATED PROPERTIES

• Acid pKa: 4.389823
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2594072
• LogD (pH = 7.4): -0.48414674
• Log P: 2.2378829
• Molar Refractivity: 59.957 cm^3
• Polarizability: 22.489485 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false