5-chloro-6-(pyrrolidin-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 123203
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: c1(ncc(C(=O)O)cc1Cl)N1CCCC1
• Canonical SMILES: Clc1cc(cnc1N1CCCC1)C(=O)O
• InChI: InChI=1S/C10H11ClN2O2/c11-8-5-7(10(14)15)6-12-9(8)13-3-1-2-4-13/h5-6H,1-4H2,(H,14,15)
• InChIKey: HDCDDGUJIBDWJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-(pyrrolidin-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-6-(pyrrolidin-1-yl)pyridine-3-carboxylic acid
• Synonyms: 5-chloro-6-(pyrrolidin-1-yl)nicotinic acid

Database IDs

• PubChem SID: 162217556
• PubChem CID: 28399932

CALCULATED PROPERTIES

• Acid pKa: 1.8874063
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4151321
• LogD (pH = 7.4): -1.1142923
• Log P: 1.2315569
• Molar Refractivity: 58.2452 cm^3
• Polarizability: 21.50731 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true