4,4-dimethyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 289281
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: CC1(C)CC(=O)Nc2c1cccc2
• Canonical SMILES: O=C1Nc2ccccc2C(C1)(C)C
• InChI: InChI=1S/C11H13NO/c1-11(2)7-10(13)12-9-6-4-3-5-8(9)11/h3-6H,7H2,1-2H3,(H,12,13)
• InChIKey: HMOBRUPKXAKFHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4,4-dimethyl-1,3-dihydroquinolin-2-one
• Synonyms: 4,4-Dimethyl-3,4-dihydroquinolin-2(1H)-one

Database IDs

• CAS Number: 76693-04-4
• PubChem SID: 180674812
• PubChem CID: 14209945

CALCULATED PROPERTIES

• Acid pKa: 13.782354
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1036851
• LogD (pH = 7.4): 2.103685
• Log P: 2.1036851
• Molar Refractivity: 53.2096 cm^3
• Polarizability: 20.001944 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%