7-bromo-5-(6-methylpyridin-2-yl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 173404
• Molecular Formular: C15H12BrN3O
• Molecular Mass: 330.17928
• Monoisotopic Mass: 329.01637402
• SMILES: N1C(=O)CN=C(c2c1ccc(c2)Br)c1cccc(n1)C
• Canonical SMILES: O=C1CN=C(c2c(N1)ccc(c2)Br)c1cccc(n1)C
• InChI: InChI=1S/C15H12BrN3O/c1-9-3-2-4-13(18-9)15-11-7-10(16)5-6-12(11)19-14(20)8-17-15/h2-7H,8H2,1H3,(H,19,20)
• InChIKey: QZOXQUQNSNCNFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-5-(6-methylpyridin-2-yl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 7-bromo-5-(6-methylpyridin-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
• Synonyms: 7-Bromo-1,3-dihydro-5-(6-methyl-2-pyridinyl)-2H-1,4-benzodiazepin-2-one; 6-Methyl Bromazepam

Database IDs

• CAS Number: 868350-97-4
• PubChem SID: 164229314
• PubChem CID: 71750235

CALCULATED PROPERTIES

• Acid pKa: 12.238554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6730375
• LogD (pH = 7.4): 2.6762297
• Log P: 2.6762764
• Molar Refractivity: 81.5766 cm^3
• Polarizability: 30.257696 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M294220

6-Methyl Bromazepam is an impurity of Bromazepam (B678500).

REFERENCES

• Bjornsdottir, I., et al.: J. Chromatogr., 711, 313 (1995)
• Imazawa, M., et al.: J. Pharm. Biomed. Anal., 15, 1503 (1995)