1-[4-bromo-2,5-bis(2H3)methoxyphenyl]propan-2-amine

• ChemBase编号: 167493
• 分子式: C11H16BrNO2
• 平均质量: 274.15424
• 单一同位素质量: 273.03644076
• SMILES: c1c(c(cc(c1OC)CC(N)C)OC)Br
• Canonical SMILES: COc1cc(Br)c(cc1CC(N)C)OC
• InChI: InChI=1S/C11H16BrNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3
• InChIKey: FXMWUTGUCAKGQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-bromo-2,5-bis(^2H₃)methoxyphenyl]propan-2-amine
• IUPAC传统名: 1-[4-bromo-2,5-bis(^2H₃)methoxyphenyl]propan-2-amine
• 别名: 4-Bromo-2,5-(dimethoxy-d6)-α-methylbenzeneethanamine; (+/-)-1-(4-Bromo-2,5-(dimethoxy-d6)phenyl)-2-aminopropane; (+/-)-2,5-(Dimethoxy-d6)-4-bromo-amphetamine; Brolamfetamine-d6; DOB-d6; dl-2,5-(Dimethoxy-d6)-4-bromo-amphetamine; 2,5-Dimethoxy-4-bromoamphetamine-d6

登记号

• CAS号: 1021684-64-9
• PubChem SID: 162261626
• PubChem CID: 71316115

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.75737745
• LogD (pH = 7.4): -0.13536483
• Log P: 2.2576606
• 摩尔折射率: 64.2544 cm^3
• 极化性: 25.123655 Å^3
• 极化表面积: 44.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Tan Solid
• 熔点: 64-66°C

安全信息

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

详细说明

Toronto Research Chemicals - D446587

Labelled 2,5-Dimethoxy-4-bromoamphetamine (DOB) is one of the potent hallucinogenic phenylalkylamines with neurotoxic properties.

参考文献

• Monte, A., et al.: J. Med. Chem., 39, 2953 (1996)
• Pedersen, W., et al.: Addiction, 94, 1695 (1996)
• Kanamori, T., et al.: J. Anal. Toxicol., 26, 61 (1996)