4-bromo-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

• ChemBase编号: 130331
• 分子式: C15H10BrClN4S
• 平均质量: 393.6887
• 单一同位素质量: 391.94980702
• SMILES: Clc1ccccc1C1=NCc2nnc(C)n2c2c1cc(Br)s2
• Canonical SMILES: Brc1cc2c(s1)n1c(CN=C2c2ccccc2Cl)nnc1C
• InChI: InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3
• InChIKey: UMSGKTJDUHERQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^2,^6]trideca-2(6),4,7,10,12-pentaene
• IUPAC传统名: brotizolam
• 别名: 2-Bromo-4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine; 2-Bromo-4-(o-chlorophenyl)-9-methyl-6H-thieno[3,2-f]-s-triazolo[4,3-a][1,4]diazepine; Lendorm; Lendormin; Mederantil; Sintonal; WE 941; WE 941BS; Brotizolam

登记号

• CAS号: 57801-81-7
• PubChem SID: 162224610
• PubChem CID: 2451
• ATC码: N05CD09
• CHEMBL: 32479
• Chemspider ID: 2357
• KEGG ID: D01744
• 美国药典/FDA物质标识码: 5XZM1R3DKF
• 维基百科标题: Brotizolam

理论计算性质

• Acid pKa: 18.492392
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6735425
• LogD (pH = 7.4): 2.6841629
• Log P: 2.6843
• 摩尔折射率: 101.9274 cm^3
• 极化性: 34.348667 Å^3
• 极化表面积: 43.07 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: Chloroform; Dichloromethane; DMSO; Methanol
• 外观: Tan Solid
• 熔点: 204-206°C (dec.)

安全信息

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

药理学性质

• 给药途径: Oral
• 生物利用度: 48-95%
• 排泄: Renal
• 半衰期: 4.4 hours (range, 2.6–6.9 h)
• 代谢: Hepatic
• 法定药品分级: Schedule IV (US)

详细说明

Toronto Research Chemicals - B689280

A hypnotic and a sedative, also used in veterinary medicine as an appetite stimulant

参考文献

• Sato, T., et al.: J. Med. Chem., 51, 7705 (2008)
• Nishino, T., et al.: J. Pharmacol. Sci., 107, 349 (2008)
• Yamashiro, T., et al.: J. Clin. Pharm, Ther., 33, 273 (2008)
• Ma, C., et al.: J. Pharm. Biomed. Anal., 47, 677 (2008)