6-[2-(pyridin-3-yl)pyrrolidin-1-yl]pyridine-3-carboxylic acid

• ChemBase ID: 73621
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: N1(c2ccc(cn2)C(=O)O)C(c2cccnc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(nc1)N1CCCC1c1cccnc1
• InChI: InChI=1S/C15H15N3O2/c19-15(20)12-5-6-14(17-10-12)18-8-2-4-13(18)11-3-1-7-16-9-11/h1,3,5-7,9-10,13H,2,4,8H2,(H,19,20)
• InChIKey: OMNRJSWGXAWYIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(pyridin-3-yl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[2-(pyridin-3-yl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
• Synonyms: 6-(2-Pyridin-3-ylpyrrolidin-1-yl)nicotinic acid

Database IDs

• MDL Number: MFCD06245472
• PubChem SID: 162038540
• PubChem CID: 2771795

CALCULATED PROPERTIES

• Acid pKa: 1.9771495
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3393642
• LogD (pH = 7.4): -0.60814375
• Log P: 0.27219173
• Molar Refractivity: 75.5663 cm^3
• Polarizability: 28.231873 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant