2-propylquinolin-4-ol

• ChemBase ID: 242673
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: n1c2c(c(cc1CCC)O)cccc2
• Canonical SMILES: CCCc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C12H13NO/c1-2-5-9-8-12(14)10-6-3-4-7-11(10)13-9/h3-4,6-8H,2,5H2,1H3,(H,13,14)
• InChIKey: ASGOXASWRFTXHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propylquinolin-4-ol
• IUPAC Traditional name: 2-propylquinolin-4-ol
• Synonyms: 2-propylquinolin-4-ol

Database IDs

• MDL Number: MFCD11505249
• PubChem SID: 164298583
• PubChem CID: 12798219

CALCULATED PROPERTIES

• Acid pKa: 10.765139
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1023998
• LogD (pH = 7.4): 3.1036074
• Log P: 3.1038098
• Molar Refractivity: 55.7796 cm^3
• Polarizability: 23.051947 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 3.873

Product Information

• Purity: 95%