6-(3-aminophenyl)pyridine-2-carboxylic acid

• ChemBase ID: 290659
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: O=C(O)c1nc(c2cccc(N)c2)ccc1
• Canonical SMILES: Nc1cccc(c1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C12H10N2O2/c13-9-4-1-3-8(7-9)10-5-2-6-11(14-10)12(15)16/h1-7H,13H2,(H,15,16)
• InChIKey: APPZUWSRWDJQDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-aminophenyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(3-aminophenyl)pyridine-2-carboxylic acid
• Synonyms: 6-(3-Aminophenyl)picolinic acid

Database IDs

• CAS Number: 1261925-21-6
• PubChem SID: 180676190
• PubChem CID: 21191149

CALCULATED PROPERTIES

• Acid pKa: 0.81381214
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.10567739
• LogD (pH = 7.4): -1.3057774
• Log P: 0.6629932
• Molar Refractivity: 60.2499 cm^3
• Polarizability: 23.85222 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%