6-bromo-7-(2-chloroacetyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 284336
• Molecular Formular: C10H7BrClNO3
• Molecular Mass: 304.52448
• Monoisotopic Mass: 302.92978277
• SMILES: c1(c(cc2NC(=O)COc2c1)Br)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc2OCC(=O)Nc2cc1Br
• InChI: InChI=1S/C10H7BrClNO3/c11-6-2-7-9(16-4-10(15)13-7)1-5(6)8(14)3-12/h1-2H,3-4H2,(H,13,15)
• InChIKey: KEDYORRQGFDNHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-7-(2-chloroacetyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-bromo-7-(2-chloroacetyl)-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-bromo-7-(2-chloroacetyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

Database IDs

• MDL Number: MFCD11206333
• PubChem SID: 180669867
• PubChem CID: 43152985

CALCULATED PROPERTIES

• Acid pKa: 11.280021
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6183572
• LogD (pH = 7.4): 1.6183035
• Log P: 1.6183579
• Molar Refractivity: 63.6039 cm^3
• Polarizability: 23.823414 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.552

Product Information

• Purity: 95%