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

• ChemBase编号: 162714
• 分子式: C14H10BrN3O
• 平均质量: 316.1527
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 7-bromo-5-[(^2H₄)pyridin-2-yl]-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC传统名: 7-bromo-5-[(^2H₄)pyridin-2-yl]-1,3-dihydro-1,4-benzodiazepin-2-one
• 别名: 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

登记号

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

理论计算性质

• Acid pKa: 12.238634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5442781
• LogD (pH = 7.4): 2.5448925
• Log P: 2.5449064
• 摩尔折射率: 76.9851 cm^3
• 极化性: 28.527676 Å^3
• 极化表面积: 54.35 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Pale Yellow Solid
• 熔点: 192-195°C

安全信息

• 保存条件: Controlled Substance, -20°C Freezer

详细说明

Toronto Research Chemicals - B678502

Controlled substance (depressant). Anxiolytic. Labelled Bromazepam.

参考文献

• 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)