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

• ChemBase ID: 802244
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: c1(cc2c(cc1)C(=O)CCN2)C
• Canonical SMILES: Cc1ccc2c(c1)NCCC2=O
• InChI: InChI=1S/C10H11NO/c1-7-2-3-8-9(6-7)11-5-4-10(8)12/h2-3,6,11H,4-5H2,1H3
• InChIKey: VQWWRJNHWRYMLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-1,2,3,4-tetrahydroquinolin-4-one
• IUPAC Traditional name: 7-methyl-2,3-dihydro-1H-quinolin-4-one
• Synonyms: 2,3-DIHYDRO-7-METHYL-4(1H)-QUINOLINONE

Database IDs

• CAS Number: 36053-96-0

CALCULATED PROPERTIES

• Acid pKa: 12.430721
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1054347
• LogD (pH = 7.4): 2.1054308
• Log P: 2.1054347
• Molar Refractivity: 49.8361 cm^3
• Polarizability: 18.079166 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%