2,6,8-trimethylquinolin-4-ol

• ChemBase ID: 190541
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: c12c(nc(cc1O)C)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)C
• InChI: InChI=1S/C12H13NO/c1-7-4-8(2)12-10(5-7)11(14)6-9(3)13-12/h4-6H,1-3H3,(H,13,14)
• InChIKey: HGONRXDUFLRKDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,8-trimethylquinolin-4-ol
• IUPAC Traditional name: 2,6,8-trimethylquinolin-4-ol
• Synonyms: 2,6,8-TRIMETHYL-4-QUINOLINOL

Database IDs

• CAS Number: 15644-93-6
• PubChem SID: 164246451
• PubChem CID: 705868

CALCULATED PROPERTIES

• Acid pKa: 11.3035965
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9832106
• LogD (pH = 7.4): 2.985465
• Log P: 2.985548
• Molar Refractivity: 56.6341 cm^3
• Polarizability: 22.888435 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Classification: Rare Derivatives of Natural Compounds