2-chloro-6-(pyrrolidin-1-yl)pyridine-4-carboxylic acid

• ChemBase ID: 273991
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: c1(nc(cc(C(=O)O)c1)Cl)N1CCCC1
• Canonical SMILES: Clc1nc(cc(c1)C(=O)O)N1CCCC1
• InChI: InChI=1S/C10H11ClN2O2/c11-8-5-7(10(14)15)6-9(12-8)13-3-1-2-4-13/h5-6H,1-4H2,(H,14,15)
• InChIKey: YNFKZONCUONSFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(pyrrolidin-1-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-chloro-6-(pyrrolidin-1-yl)pyridine-4-carboxylic acid
• Synonyms: 2-chloro-6-(pyrrolidin-1-yl)pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11214852
• PubChem SID: 164329901
• PubChem CID: 21430359

CALCULATED PROPERTIES

• Acid pKa: 4.3218055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.141429
• LogD (pH = 7.4): -0.6013974
• Log P: 2.345677
• Molar Refractivity: 59.3065 cm^3
• Polarizability: 21.549007 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 2.375

Product Information

• Purity: 95%