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

• ChemBase ID: 73609
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: N1(c2c(cccn2)C(=O)O)C(c2cnccc2)CCC1
• Canonical SMILES: OC(=O)c1cccnc1N1CCCC1c1cccnc1
• InChI: InChI=1S/C15H15N3O2/c19-15(20)12-5-2-8-17-14(12)18-9-3-6-13(18)11-4-1-7-16-10-11/h1-2,4-5,7-8,10,13H,3,6,9H2,(H,19,20)
• InChIKey: NVJUBHSJPRHLHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06245465
• PubChem SID: 162038528
• PubChem CID: 2771788

CALCULATED PROPERTIES

• Acid pKa: 2.4120317
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.37660822
• LogD (pH = 7.4): -0.44623432
• Log P: 0.34136936
• Molar Refractivity: 75.5663 cm^3
• Polarizability: 28.233707 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant