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

• ChemBase ID: 40775
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: N1C(=O)C(Nc2c1cccc2)C
• Canonical SMILES: CC1Nc2ccccc2NC1=O
• InChI: InChI=1S/C9H10N2O/c1-6-9(12)11-8-5-3-2-4-7(8)10-6/h2-6,10H,1H3,(H,11,12)
• InChIKey: BEAJCHFCYQOFGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 3-methyl-3,4-dihydro-1H-quinoxalin-2-one
• Synonyms: 3-Methyl-3,4-dihydro-2(1H)-quinoxalinone; 3-methyl-1,2,3,4-tetrahydroquinoxalin-2-one

Database IDs

• CAS Number: 34070-68-3
• MDL Number: MFCD00231317
• PubChem SID: 162045538
• PubChem CID: 2763642

CALCULATED PROPERTIES

• Acid pKa: 13.123497
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9537542
• LogD (pH = 7.4): 0.9538259
• Log P: 0.95382756
• Molar Refractivity: 49.0496 cm^3
• Polarizability: 17.459108 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C; 138 - 141 °C; 138-141°C
• Hydrophobicity(logP): 0.949

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%