4-(4-hydroxy-2,8-dimethylquinolin-3-yl)butan-2-one

• ChemBase ID: 186782
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: n1c2c(c(c(c1C)CCC(=O)C)O)cccc2C
• Canonical SMILES: CC(=O)CCc1c(C)nc2c(c1O)cccc2C
• InChI: InChI=1S/C15H17NO2/c1-9-5-4-6-13-14(9)16-11(3)12(15(13)18)8-7-10(2)17/h4-6H,7-8H2,1-3H3,(H,16,18)
• InChIKey: CEUSSAZWZBNLBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxy-2,8-dimethylquinolin-3-yl)butan-2-one
• IUPAC Traditional name: 4-(4-hydroxy-2,8-dimethylquinolin-3-yl)butan-2-one
• Synonyms: 4-(4-hydroxy-2,8-dimethylquinolin-3-yl)butan-2-one

Database IDs

• CAS Number: 337337-47-0
• MDL Number: MFCD01909866
• PubChem SID: 164242692
• PubChem CID: 768509

CALCULATED PROPERTIES

• Acid pKa: 10.45389
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.882523
• LogD (pH = 7.4): 2.8836722
• Log P: 2.8840692
• Molar Refractivity: 71.0526 cm^3
• Polarizability: 28.530993 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds