6,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 804616
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: c12OCC(=O)Nc1cc(cc2C)C
• Canonical SMILES: O=C1COc2c(N1)cc(cc2C)C
• InChI: InChI=1S/C10H11NO2/c1-6-3-7(2)10-8(4-6)11-9(12)5-13-10/h3-4H,5H2,1-2H3,(H,11,12)
• InChIKey: HXZLAUWTVQHBAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6,8-dimethyl-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 2H-1,4-BENZOXAZIN-3(4H)-ONE, 6,8-DIMETHYL

Database IDs

• CAS Number: 6239/1/6

CALCULATED PROPERTIES

• Acid pKa: 11.642854
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7814565
• LogD (pH = 7.4): 1.7814331
• Log P: 1.7814567
• Molar Refractivity: 50.9075 cm^3
• Polarizability: 18.68904 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%