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

• ChemBase ID: 68662
• Molecular Formular: C10H10BrNO2
• Molecular Mass: 256.0959
• Monoisotopic Mass: 254.98949057
• SMILES: O1C(=O)Nc2c(C1(C)C)cc(cc2)Br
• Canonical SMILES: O=C1Nc2ccc(cc2C(O1)(C)C)Br
• InChI: InChI=1S/C10H10BrNO2/c1-10(2)7-5-6(11)3-4-8(7)12-9(13)14-10/h3-5H,1-2H3,(H,12,13)
• InChIKey: JRXGULDSFFLUAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4,4-dimethyl-2,4-dihydro-1H-3,1-benzoxazin-2-one
• IUPAC Traditional name: brofoxine
• Synonyms: 6-Bromo-4,4-dimethyl-1,4-dihydrobenzo-[d][1,3]oxazin-2-one; 6-Bromo-4,4-dimethyl-1,4-dihydrobenzo[d][1,3]oxazin-2-one; Brofoxine; 6-Bromo-1,4-dihydro-4,4-dimethyl-2H-3,1-benzoxazin-2-one

Database IDs

• CAS Number: 21440-97-1
• MDL Number: MFCD00866701
• PubChem SID: 162034392
• PubChem CID: 30630

CALCULATED PROPERTIES

• Acid pKa: 12.685021
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.047379
• LogD (pH = 7.4): 3.0473769
• Log P: 3.047379
• Molar Refractivity: 57.779 cm^3
• Polarizability: 21.720821 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%