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

• ChemBase ID: 49922
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: C(=O)(c1cc(ncc1)NCc1cnccc1)O
• Canonical SMILES: OC(=O)c1ccnc(c1)NCc1cccnc1
• InChI: InChI=1S/C12H11N3O2/c16-12(17)10-3-5-14-11(6-10)15-8-9-2-1-4-13-7-9/h1-7H,8H2,(H,14,15)(H,16,17)
• InChIKey: CZHCCLUTJQLCFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11117821
• PubChem SID: 162054685
• PubChem CID: 29037275

CALCULATED PROPERTIES

• Acid pKa: 0.88737285
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7860511
• LogD (pH = 7.4): -1.0270319
• Log P: -0.7507682
• Molar Refractivity: 64.1203 cm^3
• Polarizability: 23.445879 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