7-bromo-2-oxo-5-(pyridin-2-yl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl acetate

• ChemBase ID: 158987
• Molecular Formular: C16H12BrN3O3
• Molecular Mass: 374.18878
• Monoisotopic Mass: 373.00620326
• SMILES: c1cc(cc2c1NC(=O)C(N=C2c1ccccn1)OC(=O)C)Br
• Canonical SMILES: CC(=O)OC1N=C(c2ccccn2)c2c(NC1=O)ccc(c2)Br
• InChI: InChI=1S/C16H12BrN3O3/c1-9(21)23-16-15(22)19-12-6-5-10(17)8-11(12)14(20-16)13-4-2-3-7-18-13/h2-8,16H,1H3,(H,19,22)
• InChIKey: JGADGCUKQFAHSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2-oxo-5-(pyridin-2-yl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl acetate
• IUPAC Traditional name: 7-bromo-2-oxo-5-(pyridin-2-yl)-1,3-dihydro-1,4-benzodiazepin-3-yl acetate
• Synonyms: 3-(Acetyloxy)-7-bromo-1,3-dihydro-5-(2-pyridinyl)-2H-1,4-benzodiazepin-2-one; 7-Bromo-1,3-dihydro-3-hydroxy-5-(2-pyridyl)-2H-1,4-benzodiazepin-2-one Acetate (Ester); 3-Acetoxy Bromazepam

Database IDs

• CAS Number: 13132-88-2
• PubChem SID: 162253122
• PubChem CID: 12702960

CALCULATED PROPERTIES

• Acid pKa: 11.327124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6967943
• LogD (pH = 7.4): 2.697237
• Log P: 2.697292
• Molar Refractivity: 87.335 cm^3
• Polarizability: 33.048016 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A164400

Intermediate in the preparation of Bromazepam metabolites.