6-amino-5,7,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 308291
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: c12c(c(c(c(c1C)N)C)C)OCC(=O)N2
• Canonical SMILES: O=C1COc2c(N1)c(C)c(c(c2C)C)N
• InChI: InChI=1S/C11H14N2O2/c1-5-6(2)11-10(7(3)9(5)12)13-8(14)4-15-11/h4,12H2,1-3H3,(H,13,14)
• InChIKey: JAFHSKFERWZSTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5,7,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-amino-5,7,8-trimethyl-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-amino-5,7,8-trimethyl-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• CAS Number: 924845-80-7
• MDL Number: MFCD08741601

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4199551
• LogD (pH = 7.4): 1.4653268
• Log P: 1.4659522
• Molar Refractivity: 60.6491 cm^3
• Polarizability: 21.601385 Å^3
• Polar Surface Area: 64.35 Å^2