6-[2-(pyridin-4-yl)pyrrolidin-1-yl]pyridine-3-carboxylic acid

• ChemBase ID: 73623
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: N1(c2ccc(cn2)C(=O)O)C(c2ccncc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(nc1)N1CCCC1c1ccncc1
• InChI: InChI=1S/C15H15N3O2/c19-15(20)12-3-4-14(17-10-12)18-9-1-2-13(18)11-5-7-16-8-6-11/h3-8,10,13H,1-2,9H2,(H,19,20)
• InChIKey: JXKJIGQBYJMPKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(pyridin-4-yl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[2-(pyridin-4-yl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
• Synonyms: 6-(2-Pyridin-4-ylpyrrolidin-1-yl)nicotinic acid

Database IDs

• MDL Number: MFCD06245474
• PubChem SID: 162038542
• PubChem CID: 2771797

CALCULATED PROPERTIES

• Acid pKa: 1.977424
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3212359
• LogD (pH = 7.4): -0.58881694
• Log P: 0.27959618
• Molar Refractivity: 75.5663 cm^3
• Polarizability: 28.2316 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant