2-(pyrrolidin-1-yl)quinolin-8-ol

• ChemBase ID: 117226
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: n1c(N2CCCC2)ccc2c1c(O)ccc2
• Canonical SMILES: Oc1cccc2c1nc(cc2)N1CCCC1
• InChI: InChI=1S/C13H14N2O/c16-11-5-3-4-10-6-7-12(14-13(10)11)15-8-1-2-9-15/h3-7,16H,1-2,8-9H2
• InChIKey: VFXNXIAJNHKLIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)quinolin-8-ol
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)quinolin-8-ol
• Synonyms: 2-Pyrrolidin-1-ylquinolin-8-ol; 2-(pyrrolidin-1-yl)quinolin-8-ol

Database IDs

• MDL Number: MFCD09240614
• PubChem SID: 162102021
• PubChem CID: 16835891

CALCULATED PROPERTIES

• Acid pKa: 9.327913
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3452256
• LogD (pH = 7.4): 2.9046962
• Log P: 2.935634
• Molar Refractivity: 64.2433 cm^3
• Polarizability: 25.350458 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Partition Coefficient: 2.65
• Hydrophobicity(logP): 2.905

Product Information

• Purity: 95%; 95+%