7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 284742
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: N1c2c(cc(N(C)C)cc2)OCC1=O
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)N(C)C
• InChI: InChI=1S/C10H12N2O2/c1-12(2)7-3-4-8-9(5-7)14-6-10(13)11-8/h3-5H,6H2,1-2H3,(H,11,13)
• InChIKey: XUGGDVPLOUCQFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-(dimethylamino)-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazin-3-one

Database IDs

• MDL Number: MFCD20731137
• PubChem SID: 180670273
• PubChem CID: 56828039

CALCULATED PROPERTIES

• Acid pKa: 12.314941
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8572903
• LogD (pH = 7.4): 0.86258477
• Log P: 0.8626578
• Molar Refractivity: 55.2537 cm^3
• Polarizability: 19.988901 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.068

Product Information

• Purity: 95%