(benzyloxy)({3-[2-(dimethylamino)ethyl]-1H-indol-4-yl}oxy)phosphinic acid

• ChemBase编号: 161942
• 分子式: C19H23N2O4P
• 平均质量: 374.370681
• 单一同位素质量: 374.13954386
• SMILES: c1cc(c2c(c1)[nH]cc2CCN(C)C)OP(=O)(O)OCc1ccccc1
• Canonical SMILES: CN(CCc1c[nH]c2c1c(ccc2)OP(=O)(OCc1ccccc1)O)C
• InChI: InChI=1S/C19H23N2O4P/c1-21(2)12-11-16-13-20-17-9-6-10-18(19(16)17)25-26(22,23)24-14-15-7-4-3-5-8-15/h3-10,13,20H,11-12,14H2,1-2H3,(H,22,23)
• InChIKey: GKAIYZRUCXEQSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzyloxy)({3-[2-(dimethylamino)ethyl]-1H-indol-4-yl}oxy)phosphinic acid
• IUPAC传统名: benzyloxy({3-[2-(dimethylamino)ethyl]-1H-indol-4-yl}oxy)phosphinic acid
• 别名: 4-Benzyl-phosphoryl-N,N-dimethyltryptamine; Cy 39; O-Benzyl Indocybin; O-Benzyl Psilocybine; O-benzyl-O-phosphoryl-4-hydroxy-N,N-dimethyltryptamine; Psilocine O-Benzyl Phosphate; O-Benzyl Psilocybin

登记号

• CAS号: 1026609-93-7
• PubChem SID: 162256077
• PubChem CID: 11132494

理论计算性质

• Acid pKa: 1.3145463
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9692134
• LogD (pH = 7.4): 1.9664533
• Log P: 1.969177
• 摩尔折射率: 102.3909 cm^3
• 极化性: 40.852493 Å^3
• 极化表面积: 74.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol; Tetrahydrofuran
• 外观: Light Yellow Oil

详细说明

Toronto Research Chemicals - B288720

Protected precursor Psilocybin.