3-ethyl-2-methylquinolin-4-ol

• ChemBase ID: 247685
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: n1c(c(c(c2c1cccc2)O)CC)C
• Canonical SMILES: CCc1c(C)nc2c(c1O)cccc2
• InChI: InChI=1S/C12H13NO/c1-3-9-8(2)13-11-7-5-4-6-10(11)12(9)14/h4-7H,3H2,1-2H3,(H,13,14)
• InChIKey: UUDYPKCYYIOUJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-methylquinolin-4-ol
• IUPAC Traditional name: 3-ethyl-2-methylquinolin-4-ol
• Synonyms: 3-ethyl-2-methylquinolin-4-ol

Database IDs

• MDL Number: MFCD00461559
• PubChem SID: 164303595
• PubChem CID: 599120

CALCULATED PROPERTIES

• Acid pKa: 11.096857
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9127614
• LogD (pH = 7.4): 2.916559
• Log P: 2.9166954
• Molar Refractivity: 56.1939 cm^3
• Polarizability: 22.969711 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 3.743

Product Information

• Purity: 95%