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

• ChemBase ID: 286347
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: N1(C(=O)CNc2c1cccc2)C
• Canonical SMILES: O=C1CNc2c(N1C)cccc2
• InChI: InChI=1S/C9H10N2O/c1-11-8-5-3-2-4-7(8)10-6-9(11)12/h2-5,10H,6H2,1H3
• InChIKey: JFWAVAHCZRTHLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13881249
• PubChem SID: 180671878
• PubChem CID: 21297195

CALCULATED PROPERTIES

• Acid pKa: 15.059181
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.24905282
• LogD (pH = 7.4): 0.24912843
• Log P: 0.2491294
• Molar Refractivity: 47.6716 cm^3
• Polarizability: 17.458519 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 0.755

Product Information

• Purity: 95%