(1R)-1-(trichloromethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 178973
• 分子式: C12H11Cl3N2
• 平均质量: 289.58814
• 单一同位素质量: 287.9987814
• SMILES: c12c3c([nH]c1[C@@H](NCC2)C(Cl)(Cl)Cl)cccc3
• Canonical SMILES: ClC([C@@H]1NCCc2c1[nH]c1c2cccc1)(Cl)Cl
• InChI: InChI=1S/C12H11Cl3N2/c13-12(14,15)11-10-8(5-6-16-11)7-3-1-2-4-9(7)17-10/h1-4,11,16-17H,5-6H2/t11-/m1/s1
• InChIKey: DPPAKKMPHBZNQA-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-1-(trichloromethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: (1R)-1-(trichloromethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: (S)-2,3,4,9-Tetrahydro-1-(trichloromethyl)-1H-pyrido[3,4-b]indole; (R)-TaClo; (S)-1-Trichloromethyl-1,2,3,4-Tetrahydro-β-carboline

登记号

• CAS号: 175779-28-9
• PubChem SID: 164234883
• PubChem CID: 71752713

理论计算性质

• Acid pKa: 16.289845
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 2.7617466
• LogD (pH = 7.4): 3.214856
• Log P: 3.2251694
• 摩尔折射率: 73.2043 cm^3
• 极化性: 29.109203 Å^3
• 极化表面积: 27.82 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T774240

THe S-enatiomer of the dopaminergic and serotonergic neurotoxin 1-Trichloromethyl-1,2,3,4-Tetrahydro-β-carboline (TaClo). Liver enzymes produces TaClo via catalysis reaction of Tricloroethane with Tryptamine (T894600). TaClo destroys dopamine-producing ce

参考文献

• Bringmann, G. et al.: J. Chrom. B Anal. Technol. Biomed. Life, 767, 321 (2002)
• Bringmann, G. et al.: Tetrahedron, 60, 8143 (2002)