2,7,8-trimethylquinolin-4-ol

• ChemBase ID: 813220
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: c1(c(c2c(cc1)c(cc(n2)C)O)C)C
• Canonical SMILES: Cc1cc(O)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C12H13NO/c1-7-4-5-10-11(14)6-8(2)13-12(10)9(7)3/h4-6H,1-3H3,(H,13,14)
• InChIKey: UXTKZNADIFVKBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,8-trimethylquinolin-4-ol
• IUPAC Traditional name: 2,7,8-trimethylquinolin-4-ol
• Synonyms: 2,7,8-TRIMETHYL-4-QUINOLINOL

Database IDs

• CAS Number: 449199-19-3

CALCULATED PROPERTIES

• Acid pKa: 11.172756
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9823983
• LogD (pH = 7.4): 2.9854357
• Log P: 2.985548
• Molar Refractivity: 56.6341 cm^3
• Polarizability: 22.888195 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%