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

• ChemBase ID: 55971
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: C1(=O)Nc2c(NC1(C)C)cccc2
• Canonical SMILES: O=C1Nc2ccccc2NC1(C)C
• InChI: InChI=1S/C10H12N2O/c1-10(2)9(13)11-7-5-3-4-6-8(7)12-10/h3-6,12H,1-2H3,(H,11,13)
• InChIKey: RDKNTOVJVFYGPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 3,3-dimethyl-1,4-dihydroquinoxalin-2-one
• Synonyms: 3,3-Dimethyl-3,4-dihydroquinoxalin-2(1H)-one; 3,3-Dimethyl-3,4-dihydro-1H-quinoxalin-2-one

Database IDs

• CAS Number: 80636-30-2
• MDL Number: MFCD00186947
• PubChem SID: 162060734
• PubChem CID: 595203

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 1.386529
• LogD (pH = 7.4): 1.3865916
• Log P: 1.3865935
• Molar Refractivity: 53.7629 cm^3
• Polarizability: 19.299452 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 12.998613
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.468

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%