2-(pyrrolidin-1-yl)quinoline-4-carboxylic acid

• ChemBase ID: 123182
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: c1(nc2c(c(c1)C(=O)O)cccc2)N1CCCC1
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2)N1CCCC1
• InChI: InChI=1S/C14H14N2O2/c17-14(18)11-9-13(16-7-3-4-8-16)15-12-6-2-1-5-10(11)12/h1-2,5-6,9H,3-4,7-8H2,(H,17,18)
• InChIKey: ZYHBHRZETUGWKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217535
• PubChem CID: 40606444

CALCULATED PROPERTIES

• Acid pKa: 4.436251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6733587
• LogD (pH = 7.4): -0.05854657
• Log P: 2.6037424
• Molar Refractivity: 69.5186 cm^3
• Polarizability: 27.044754 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true