3-[2-(dimethylamino)(2H4)ethyl]-1H-indol-5-ol

• ChemBase编号: 163086
• 分子式: C12H16N2O
• 平均质量: 204.26824
• 单一同位素质量: 204.12626314
• SMILES: c1c(cc2c(c1)[nH]cc2CCN(C)C)O
• Canonical SMILES: CN(CCc1c[nH]c2c1cc(O)cc2)C
• InChI: InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3
• InChIKey: VTTONGPRPXSUTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)(^2H₄)ethyl]-1H-indol-5-ol
• IUPAC传统名: 3-[2-(dimethylamino)(^2H₄)ethyl]-1H-indol-5-ol
• 别名: 3-[2-(Dimethylamino)ethyl-d4]-1H-indol-5-ol; 3-(β-Dimethylaminoethyl-d4)-5-hydroxyindole; 5-Hydroxy-N,N-dimethyltryptamine-d4; Bufotenin-d4; Cinobufotenine-d4; Dimethylserotonin-d4; Mappin-d4; Mappine-d4; N,N-Dimethyl-5-hydroxytryptamine-d4; N,N-Dimethylserotonin-d4; NSC 89593-d4; Bufotenine-d4

登记号

• PubChem SID: 162257221
• PubChem CID: 71314292

理论计算性质

• Acid pKa: 9.232412
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.3982623
• LogD (pH = 7.4): -0.15401816
• Log P: 1.2922695
• 摩尔折射率: 62.4231 cm^3
• 极化性: 25.078705 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Low Melting Pale Brown Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - B689527

Labelled Bufotenine. Controlled substance (hallucinogen).

参考文献

• Stoll, et al.: Helv. Chim. Acta, 38, 1452 (1955)
• Bhattacharya, S., et al.: Indian. J. Physiol. Pharmacol., 15, 133 (1955)
• Falkenberg, G., et al.: Acta Crystallogr., 28B, 3219 (1955)