1-(8-hydroxyquinolin-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 264626
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: n1c(N2CCC(C(=O)O)CC2)ccc2c1c(O)ccc2
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C15H16N2O3/c18-12-3-1-2-10-4-5-13(16-14(10)12)17-8-6-11(7-9-17)15(19)20/h1-5,11,18H,6-9H2,(H,19,20)
• InChIKey: UHVMPHOVDYKWDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(8-hydroxyquinolin-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(8-hydroxyquinolin-2-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(8-hydroxyquinolin-2-yl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD14705613
• PubChem SID: 164320536
• PubChem CID: 47002247

CALCULATED PROPERTIES

• Acid pKa: 4.037841
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7733037
• LogD (pH = 7.4): -0.4038936
• Log P: 0.8457408
• Molar Refractivity: 75.0842 cm^3
• Polarizability: 29.512306 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281 - 283°C
• Hydrophobicity(logP): 1.947

Product Information

• Purity: 95%