5-(pyridin-2-yl)pyridine-3-carboxylic acid

• ChemBase ID: 249169
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: c1(C(=O)O)cc(c2ncccc2)cnc1
• Canonical SMILES: OC(=O)c1cncc(c1)c1ccccn1
• InChI: InChI=1S/C11H8N2O2/c14-11(15)9-5-8(6-12-7-9)10-3-1-2-4-13-10/h1-7H,(H,14,15)
• InChIKey: CETDUWNFRJWXRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-2-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(pyridin-2-yl)pyridine-3-carboxylic acid
• Synonyms: 5-(pyridin-2-yl)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD18855387
• PubChem SID: 164305079
• PubChem CID: 22749555

CALCULATED PROPERTIES

• Acid pKa: 3.461491
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5535903
• LogD (pH = 7.4): -2.0634713
• Log P: 0.46841928
• Molar Refractivity: 53.7646 cm^3
• Polarizability: 21.808638 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.497

Product Information

• Purity: 95%