2,3,8-trimethylquinolin-4-ol

• ChemBase ID: 804767
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: c1c(c2c(cc1)c(c(c(n2)C)C)O)C
• Canonical SMILES: Cc1nc2c(C)cccc2c(c1C)O
• InChI: InChI=1S/C12H13NO/c1-7-5-4-6-10-11(7)13-9(3)8(2)12(10)14/h4-6H,1-3H3,(H,13,14)
• InChIKey: NEJSVKQCZZIGQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,8-trimethylquinolin-4-ol
• IUPAC Traditional name: 2,3,8-trimethylquinolin-4-ol
• Synonyms: 2,3,8-TRIMETHYLQUINOLIN-4-OL

Database IDs

• CAS Number: 1203-47-0

CALCULATED PROPERTIES

• Acid pKa: 11.444502
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.981468
• LogD (pH = 7.4): 2.9854574
• Log P: 2.985548
• Molar Refractivity: 56.6341 cm^3
• Polarizability: 22.88912 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%