4-acetyl-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 113435
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: N1(c2c(NC(=O)C1)cccc2)C(=O)C
• Canonical SMILES: O=C1Nc2ccccc2N(C1)C(=O)C
• InChI: InChI=1S/C10H10N2O2/c1-7(13)12-6-10(14)11-8-4-2-3-5-9(8)12/h2-5H,6H2,1H3,(H,11,14)
• InChIKey: ZCJDYYGRHCAYGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 4-acetyl-1,3-dihydroquinoxalin-2-one
• Synonyms: 4-Acetyl-3,4-dihydro-1H-quinoxalin-2-one

Database IDs

• CAS Number: 120589-86-8
• MDL Number: MFCD01995115
• PubChem SID: 162097989
• PubChem CID: 2770825

CALCULATED PROPERTIES

• Acid pKa: 12.324297
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.01406158
• LogD (pH = 7.4): 0.01405673
• Log P: 0.014061642
• Molar Refractivity: 52.3408 cm^3
• Polarizability: 19.375792 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.205

Product Information

• Purity: 95+%