9-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 244121
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: c12c(NC(=O)CNC1=O)c(Br)ccc2
• Canonical SMILES: O=C1CNC(=O)c2c(N1)c(Br)ccc2
• InChI: InChI=1S/C9H7BrN2O2/c10-6-3-1-2-5-8(6)12-7(13)4-11-9(5)14/h1-3H,4H2,(H,11,14)(H,12,13)
• InChIKey: HKRMQTDKVWRMPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: 9-bromo-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
• Synonyms: 9-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

Database IDs

• MDL Number: MFCD23143999
• PubChem SID: 164300031
• PubChem CID: 71757420

CALCULATED PROPERTIES

• Acid pKa: 11.447105
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4053537
• LogD (pH = 7.4): 1.4053172
• Log P: 1.4053541
• Molar Refractivity: 55.9598 cm^3
• Polarizability: 20.313705 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): 1.207

Product Information

• Purity: 95%