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

• ChemBase ID: 286081
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: N1C(=O)C(Oc2c1cc(cc2)C)C
• Canonical SMILES: O=C1Nc2cc(C)ccc2OC1C
• InChI: InChI=1S/C10H11NO2/c1-6-3-4-9-8(5-6)11-10(12)7(2)13-9/h3-5,7H,1-2H3,(H,11,12)
• InChIKey: AUNQUXZPFSCXMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 2,6-dimethyl-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 2,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

Database IDs

• MDL Number: MFCD01833988
• PubChem SID: 180671612
• PubChem CID: 4054366

CALCULATED PROPERTIES

• Acid pKa: 11.5473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8367991
• LogD (pH = 7.4): 1.8367702
• Log P: 1.8367996
• Molar Refractivity: 50.3602 cm^3
• Polarizability: 18.763683 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 1.89

Product Information

• Purity: 95%