8-bromo-6-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

• ChemBase ID: 113957
• Molecular Formular: C9H6BrNO3
• Molecular Mass: 256.05284
• Monoisotopic Mass: 254.95310506
• SMILES: c12c(=O)oc(=O)[nH]c1c(cc(c2)C)Br
• Canonical SMILES: Cc1cc(Br)c2c(c1)c(=O)oc(=O)[nH]2
• InChI: InChI=1S/C9H6BrNO3/c1-4-2-5-7(6(10)3-4)11-9(13)14-8(5)12/h2-3H,1H3,(H,11,13)
• InChIKey: XDPLOGJWYJBJGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-6-methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 8-bromo-6-methyl-1H-3,1-benzoxazine-2,4-dione
• Synonyms: 8-Bromo-6-methyl-1H-benzo[d][1,3]oxazine-2,4-dione

Database IDs

• CAS Number: 177970-27-3
• MDL Number: MFCD07439677
• PubChem SID: 162100194
• PubChem CID: 12035023

CALCULATED PROPERTIES

• Acid pKa: 9.140206
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7581878
• LogD (pH = 7.4): 2.7508476
• Log P: 2.7582822
• Molar Refractivity: 54.4903 cm^3
• Polarizability: 20.020119 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.049

Product Information

• Purity: 95+%