6-bromo-3-(4-bromophenyl)-3,4-dihydro-2H-1,3-benzoxazine

• ChemBase ID: 179826
• Molecular Formular: C14H11Br2NO
• Molecular Mass: 369.05124
• Monoisotopic Mass: 366.92073798
• SMILES: N1(Cc2c(OC1)ccc(c2)Br)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)N1COc2c(C1)cc(cc2)Br
• InChI: InChI=1S/C14H11Br2NO/c15-11-1-4-13(5-2-11)17-8-10-7-12(16)3-6-14(10)18-9-17/h1-7H,8-9H2
• InChIKey: GPJYSQQMUAZRMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-(4-bromophenyl)-3,4-dihydro-2H-1,3-benzoxazine
• IUPAC Traditional name: 6-bromo-3-(4-bromophenyl)-3,4-dihydro-2H-1,3-benzoxazine
• Synonyms: T-638

Database IDs

• CAS Number: 7331-80-8
• PubChem SID: 164235736
• PubChem CID: 1977585

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1241727
• LogD (pH = 7.4): 5.1241727
• Log P: 5.1241727
• Molar Refractivity: 79.6485 cm^3
• Polarizability: 30.326233 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Application(s): Antiseptic; Tuberculostatic