7-bromo-5-[(2H4)pyridin-2-yl]-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 162714
• Molecular Formular: C14H10BrN3O
• Molecular Mass: 316.1527
• Monoisotopic Mass: 315.00072396
• SMILES: N1C(=O)CN=C(c2c1ccc(c2)Br)c1ccccn1
• Canonical SMILES: O=C1CN=C(c2c(N1)ccc(c2)Br)c1ccccn1
• InChI: InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)
• InChIKey: VMIYHDSEFNYJSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-5-[(^2H₄)pyridin-2-yl]-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 7-bromo-5-[(^2H₄)pyridin-2-yl]-1,3-dihydro-1,4-benzodiazepin-2-one
• Synonyms: 7-Bromo-1,3-dihydro-5-(2-pyridinyl-d4)-2H-1,4-benzodiazepin-2-one; Compendium-d4; Creosedin-d4; Durazanil-d4; Lexilium-d4; Lexomil-d4; Lexotan-d4; Lexotanil-d4; NSC 140669-d4; Normoc-d4; Ro 5-3350-d4; Bromazepam-d4

Database IDs

• CAS Number: 1185022-85-8
• PubChem SID: 162256849
• PubChem CID: 46780886

CALCULATED PROPERTIES

• Acid pKa: 12.238634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5442781
• LogD (pH = 7.4): 2.5448925
• Log P: 2.5449064
• Molar Refractivity: 76.9851 cm^3
• Polarizability: 28.527676 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 192-195°C

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer

DETAILS

Toronto Research Chemicals - B678502

Controlled substance (depressant). Anxiolytic. Labelled Bromazepam.

REFERENCES

• Schwartz, M.A., et al.: J. Pharm. Sci., 62, 1776 (1973)
• Chalmers, P., et al.: Anesthesia, 39, 370 (1973)
• Hassan, M.M., et al.: Anal. Profiles Drug Subs., 16, 1 (1973)