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

• ChemBase ID: 248332
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C1(=O)NC(Oc2c1cccc2)(C)C
• Canonical SMILES: O=C1NC(C)(C)Oc2c1cccc2
• InChI: InChI=1S/C10H11NO2/c1-10(2)11-9(12)7-5-3-4-6-8(7)13-10/h3-6H,1-2H3,(H,11,12)
• InChIKey: RXDGEARQCVVVIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3,4-dihydro-2H-1,3-benzoxazin-4-one
• IUPAC Traditional name: 2,2-dimethyl-3H-1,3-benzoxazin-4-one
• Synonyms: 2,2-dimethyl-3,4-dihydro-2H-1,3-benzoxazin-4-one; 2,2-DIMETHYL-2,3-DIHYDRO-4H-1,3-BENZOXAZIN-4-ONE

Database IDs

• MDL Number: MFCD00767789
• PubChem SID: 164304242
• PubChem CID: 717428

CALCULATED PROPERTIES

• Acid pKa: 13.7392645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3060625
• LogD (pH = 7.4): 1.3060623
• Log P: 1.3060625
• Molar Refractivity: 49.2009 cm^3
• Polarizability: 18.637323 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 1.832

Product Information

• Purity: 95%; 98%