2-[2-(pyridin-2-yl)pyrrolidin-1-yl]pyridine-3-carboxylic acid

• ChemBase ID: 73610
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: N1(c2c(cccn2)C(=O)O)C(c2ncccc2)CCC1
• Canonical SMILES: OC(=O)c1cccnc1N1CCCC1c1ccccn1
• InChI: InChI=1S/C15H15N3O2/c19-15(20)11-5-3-9-17-14(11)18-10-4-7-13(18)12-6-1-2-8-16-12/h1-3,5-6,8-9,13H,4,7,10H2,(H,19,20)
• InChIKey: VNPQTIIZUBEFAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyridin-2-yl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[2-(pyridin-2-yl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
• Synonyms: 2-(2-Pyridin-2-ylpyrrolidin-1-yl)nicotinic acid

Database IDs

• CAS Number: 904816-88-2
• MDL Number: MFCD06245466
• PubChem SID: 162038529
• PubChem CID: 2771789

CALCULATED PROPERTIES

• Acid pKa: 2.3963554
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6455748
• LogD (pH = 7.4): -0.24117911
• Log P: 0.64906645
• Molar Refractivity: 75.1192 cm^3
• Polarizability: 28.23457 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant