[3-(2-{[(benzyloxy)carbonyl]amino}ethyl)-1H-indol-5-yl]oxidanesulfonic acid

• ChemBase编号: 161778
• 分子式: C18H18N2O6S
• 平均质量: 390.41032
• 单一同位素质量: 390.08855731
• SMILES: c1c(cc2c(c1)[nH]cc2CCNC(=O)OCc1ccccc1)OS(=O)(=O)O
• Canonical SMILES: O=C(OCc1ccccc1)NCCc1c[nH]c2c1cc(cc2)OS(=O)(=O)O
• InChI: InChI=1S/C18H18N2O6S/c21-18(25-12-13-4-2-1-3-5-13)19-9-8-14-11-20-17-7-6-15(10-16(14)17)26-27(22,23)24/h1-7,10-11,20H,8-9,12H2,(H,19,21)(H,22,23,24)
• InChIKey: MESFHYWARXPWKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-{[(benzyloxy)carbonyl]amino}ethyl)-1H-indol-5-yl]oxidanesulfonic acid
• IUPAC传统名: [3-(2-{[(benzyloxy)carbonyl]amino}ethyl)-1H-indol-5-yl]oxidanesulfonic acid
• 别名: [2-[5-(Sulfooxy)-1H-indol-3-yl]ethyl]carbamic Acid (Phenylmethyl) Ester; [2-[5-(Sulfooxy)-1H-indol-3-yl]ethyl]carbamic Acid Benzyl Ester; Z-Serotonin O-Sulfate; N-Benzyloxycarbonyl Serotonin O-Sulfate

登记号

• CAS号: 85376-01-8
• PubChem SID: 162255913
• PubChem CID: 71313888

理论计算性质

• Acid pKa: -1.7102699
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.4937772
• LogD (pH = 7.4): 0.4937709
• Log P: 2.8701696
• 摩尔折射率: 98.0256 cm^3
• 极化性: 39.694736 Å^3
• 极化表面积: 117.72 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: Methanol
• 外观: Pale Yellow Foam

详细说明

Toronto Research Chemicals - B286305

Protected Serotonin derivative.