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

• ChemBase ID: 294634
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: O=C1Nc2c(cccc2)N(C)C1
• Canonical SMILES: O=C1CN(C)c2c(N1)cccc2
• InChI: InChI=1S/C9H10N2O/c1-11-6-9(12)10-7-4-2-3-5-8(7)11/h2-5H,6H2,1H3,(H,10,12)
• InChIKey: HRTXKMRWMTUZDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 4-methyl-1,3-dihydroquinoxalin-2-one
• Synonyms: 4-Methyl-3,4-dihydroquinoxalin-2(1H)-one

Database IDs

• CAS Number: 67074-63-9
• MDL Number: MFCD13152341
• PubChem SID: 180680165
• PubChem CID: 12938663

CALCULATED PROPERTIES

• Acid pKa: 13.195681
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.020329
• LogD (pH = 7.4): 1.0203284
• Log P: 1.0203291
• Molar Refractivity: 48.7905 cm^3
• Polarizability: 17.458544 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%