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

• ChemBase ID: 73622
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: N1(c2ccc(cn2)C(=O)O)C(c2ccccn2)CCC1
• Canonical SMILES: OC(=O)c1ccc(nc1)N1CCCC1c1ccccn1
• InChI: InChI=1S/C15H15N3O2/c19-15(20)11-6-7-14(17-10-11)18-9-3-5-13(18)12-4-1-2-8-16-12/h1-2,4,6-8,10,13H,3,5,9H2,(H,19,20)
• InChIKey: WIMVLOFMUHYRQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 904817-33-0
• MDL Number: MFCD06245473
• PubChem SID: 162038541
• PubChem CID: 2771796

CALCULATED PROPERTIES

• Acid pKa: 1.9742547
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.59552187
• LogD (pH = 7.4): -0.41276267
• Log P: 0.613278
• Molar Refractivity: 75.1192 cm^3
• Polarizability: 28.232735 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant