2-(3-methylpyrrolidin-1-yl)pyridine-4-carboxylic acid

• ChemBase ID: 235923
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: N1(c2cc(C(=O)O)ccn2)CC(CC1)C
• Canonical SMILES: CC1CCN(C1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C11H14N2O2/c1-8-3-5-13(7-8)10-6-9(11(14)15)2-4-12-10/h2,4,6,8H,3,5,7H2,1H3,(H,14,15)
• InChIKey: RRORMRIOTRAKRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylpyrrolidin-1-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(3-methylpyrrolidin-1-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(3-methylpyrrolidin-1-yl)pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD14601373
• PubChem SID: 164291833
• PubChem CID: 61224663

CALCULATED PROPERTIES

• Acid pKa: 0.89185834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18774915
• LogD (pH = 7.4): -0.20308408
• Log P: 0.19601768
• Molar Refractivity: 57.912 cm^3
• Polarizability: 21.39173 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 2.147

Product Information

• Purity: 95%