4,6,8-trimethylquinolin-2-ol

• ChemBase ID: 232050
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: c12c(c(cc(n1)O)C)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)cc(n2)O
• InChI: InChI=1S/C12H13NO/c1-7-4-9(3)12-10(5-7)8(2)6-11(14)13-12/h4-6H,1-3H3,(H,13,14)
• InChIKey: UHXASMSNKAVYHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6,8-trimethylquinolin-2-ol
• IUPAC Traditional name: 4,6,8-trimethylquinolin-2-ol
• Synonyms: 4,6,8-Trimethyl-quinolin-2-ol

Database IDs

• CAS Number: 42414-28-8
• MDL Number: MFCD00047596
• PubChem SID: 164287960
• PubChem CID: 268329

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 12.570608
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.962053
• LogD (pH = 7.4): 3.962054
• Log P: 3.9620569
• Molar Refractivity: 57.3973 cm^3
• Polarizability: 22.889557 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): 3.813

Product Information

• Purity: 95%