2-[(pyridin-2-ylmethyl)amino]pyridine-3-carboxylic acid

• ChemBase ID: 49949
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: c1(c(NCc2ncccc2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1NCc1ccccn1
• InChI: InChI=1S/C12H11N3O2/c16-12(17)10-5-3-7-14-11(10)15-8-9-4-1-2-6-13-9/h1-7H,8H2,(H,14,15)(H,16,17)
• InChIKey: OAJOFQWUVNOBFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pyridin-2-ylmethyl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(pyridin-2-ylmethyl)amino]pyridine-3-carboxylic acid
• Synonyms: 2-[(2-Pyridinylmethyl)amino]nicotinic acid

Database IDs

• MDL Number: MFCD11132164
• PubChem SID: 162054712
• PubChem CID: 28400982

CALCULATED PROPERTIES

• Acid pKa: 2.4054701
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.042895235
• LogD (pH = 7.4): -0.6949841
• Log P: 0.05742984
• Molar Refractivity: 63.5981 cm^3
• Polarizability: 23.447523 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false