2,3,6-trimethylquinolin-4-ol

• ChemBase ID: 816129
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: c1cc2c(cc1C)c(c(c(n2)C)C)O
• Canonical SMILES: Cc1ccc2c(c1)c(O)c(c(n2)C)C
• InChI: InChI=1S/C12H13NO/c1-7-4-5-11-10(6-7)12(14)8(2)9(3)13-11/h4-6H,1-3H3,(H,13,14)
• InChIKey: SNXBHMPKNBRNEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trimethylquinolin-4-ol
• IUPAC Traditional name: 2,3,6-trimethylquinolin-4-ol
• Synonyms: 2,3,6-TRIMETHYLQUINOLIN-4-OL

Database IDs

• CAS Number: 1447-42-3

CALCULATED PROPERTIES

• Acid pKa: 11.372518
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9805229
• LogD (pH = 7.4): 2.9854383
• Log P: 2.985548
• Molar Refractivity: 56.6341 cm^3
• Polarizability: 22.887579 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%