5-methyl-1,2,3,4-tetrahydroquinolin-4-one

• ChemBase ID: 802245
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: c1cc2c(c(c1)C)C(=O)CCN2
• Canonical SMILES: O=C1CCNc2c1c(C)ccc2
• InChI: InChI=1S/C10H11NO/c1-7-3-2-4-8-10(7)9(12)5-6-11-8/h2-4,11H,5-6H2,1H3
• InChIKey: AEPBWFPXIYTXPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,2,3,4-tetrahydroquinolin-4-one
• IUPAC Traditional name: 5-methyl-2,3-dihydro-1H-quinolin-4-one
• Synonyms: 2,3-DIHYDRO-5-METHYL-4(1H)-QUINOLINONE

Database IDs

• CAS Number: 36053-98-2

CALCULATED PROPERTIES

• Acid pKa: 12.476276
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1054347
• LogD (pH = 7.4): 2.105431
• Log P: 2.1054347
• Molar Refractivity: 49.8361 cm^3
• Polarizability: 18.079988 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%