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

• ChemBase ID: 240679
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C1(=O)Nc2c(OC1(C)C)cccc2
• Canonical SMILES: O=C1Nc2ccccc2OC1(C)C
• InChI: InChI=1S/C10H11NO2/c1-10(2)9(12)11-7-5-3-4-6-8(7)13-10/h3-6H,1-2H3,(H,11,12)
• InChIKey: LJRUKUQEIHJTEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 10514-70-2
• MDL Number: MFCD11868710
• PubChem SID: 164296589
• PubChem CID: 10607395

CALCULATED PROPERTIES

• Acid pKa: 11.463005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7561436
• LogD (pH = 7.4): 1.7561084
• Log P: 1.756144
• Molar Refractivity: 50.0323 cm^3
• Polarizability: 18.839949 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.91

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否

Product Information

• Purity: 95%; 97%; 98%