3-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 65456
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: n1c(c(=O)[nH]c2c1cccc2)C
• Canonical SMILES: O=c1[nH]c2ccccc2nc1C
• InChI: InChI=1S/C9H8N2O/c1-6-9(12)11-8-5-3-2-4-7(8)10-6/h2-5H,1H3,(H,11,12)
• InChIKey: BMIMNRPAEPIYDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-methyl-1H-quinoxalin-2-one
• Synonyms: 3-Methyl-1,2-dihydroquinoxalin-2-one; 3-Methyl-2(1H)-quinoxalinone; 3-甲基-2(1H)-喹喔啉

Database IDs

• CAS Number: 14003-34-0
• MDL Number: MFCD00047567
• PubChem SID: 162031195
• PubChem CID: 26384

CALCULATED PROPERTIES

• Acid pKa: 11.566643
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.228937
• LogD (pH = 7.4): 1.2289269
• Log P: 1.2289553
• Molar Refractivity: 48.9546 cm^3
• Polarizability: 17.025578 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 249 °C; 248-249°C; 268-273°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: VD3634500
• TSCA Listed: false; 否

Product Information

• Purity: >95%; 95+%; 97%