6-amino-3-(3-cyanophenyl)pyridine-2-carboxylic acid

• ChemBase ID: 291006
• Molecular Formular: C13H9N3O2
• Molecular Mass: 239.22946
• Monoisotopic Mass: 239.06947654
• SMILES: O=C(O)c1nc(N)ccc1c1cccc(C#N)c1
• Canonical SMILES: N#Cc1cccc(c1)c1ccc(nc1C(=O)O)N
• InChI: InChI=1S/C13H9N3O2/c14-7-8-2-1-3-9(6-8)10-4-5-11(15)16-12(10)13(17)18/h1-6H,(H2,15,16)(H,17,18)
• InChIKey: JHMQDCMZDGDGPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3-(3-cyanophenyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-amino-3-(3-cyanophenyl)pyridine-2-carboxylic acid
• Synonyms: 6-Amino-3-(3-cyanophenyl)picolinic acid

Database IDs

• CAS Number: 1258632-39-1
• PubChem SID: 180676537
• PubChem CID: 53229150

CALCULATED PROPERTIES

• Acid pKa: 1.5740932
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.027597537
• LogD (pH = 7.4): -0.5329328
• Log P: -0.013973251
• Molar Refractivity: 66.657 cm^3
• Polarizability: 25.677124 Å^3
• Polar Surface Area: 100.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%