2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxylic acid

• ChemBase ID: 49975
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: c1(c(NCc2ccncc2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1NCc1ccncc1
• InChI: InChI=1S/C12H11N3O2/c16-12(17)10-2-1-5-14-11(10)15-8-9-3-6-13-7-4-9/h1-7H,8H2,(H,14,15)(H,16,17)
• InChIKey: LSJUTHAZYSYYJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxylic acid
• Synonyms: 2-[(4-Pyridinylmethyl)amino]nicotinic acid; 2-((Pyridin-4-ylmethyl)amino)nicotinic acid

Database IDs

• CAS Number: 854382-06-2
• MDL Number: MFCD11118784
• PubChem SID: 162054738
• PubChem CID: 29048935

CALCULATED PROPERTIES

• Acid pKa: 2.4883807
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.12339626
• LogD (pH = 7.4): -0.74484813
• Log P: -0.10413929
• Molar Refractivity: 64.1203 cm^3
• Polarizability: 23.4465 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

Product Information

• Purity: 95+%