6-(pyrrolidine-1-carbonyl)pyridine-2-carboxylic acid

• ChemBase ID: 277317
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: C(=O)(c1nc(C(=O)O)ccc1)N1CCCC1
• Canonical SMILES: O=C(c1cccc(n1)C(=O)O)N1CCCC1
• InChI: InChI=1S/C11H12N2O3/c14-10(13-6-1-2-7-13)8-4-3-5-9(12-8)11(15)16/h3-5H,1-2,6-7H2,(H,15,16)
• InChIKey: VHRINNVKMJWRHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyrrolidine-1-carbonyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(pyrrolidine-1-carbonyl)pyridine-2-carboxylic acid
• Synonyms: 6-[(pyrrolidin-1-yl)carbonyl]pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD12137832
• PubChem SID: 164333227
• PubChem CID: 43558255

CALCULATED PROPERTIES

• Acid pKa: 3.5879097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0214761
• LogD (pH = 7.4): -2.459661
• Log P: 0.88864684
• Molar Refractivity: 56.8261 cm^3
• Polarizability: 21.31279 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 0.396

Product Information

• Purity: 95%