5-(oxiran-2-ylmethoxy)-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase编号: 175977
• 分子式: C15H17NO2
• 平均质量: 243.30098
• 单一同位素质量: 243.12592879
• SMILES: c1ccc2c(c1OCC1CO1)c1c([nH]2)CCCC1
• Canonical SMILES: C1CCc2c(C1)c1c(OCC3CO3)cccc1[nH]2
• InChI: InChI=1S/C15H17NO2/c1-2-5-12-11(4-1)15-13(16-12)6-3-7-14(15)18-9-10-8-17-10/h3,6-7,10,16H,1-2,4-5,8-9H2
• InChIKey: CVDBWNJRBIYYOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxiran-2-ylmethoxy)-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC传统名: 4-(oxiran-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-carbazole
• 别名: 2,3,4,9-Tetrahydro-5-(2-oxiranylmethoxy)carbazole; 5-(Oxiranylmethoxy)-2,3,4,9-tetrahydrocarbazole

登记号

• CAS号: 58457-32-2
• PubChem SID: 164231887
• PubChem CID: 21517044

理论计算性质

• Acid pKa: 17.495739
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.971951
• LogD (pH = 7.4): 2.971951
• Log P: 2.971951
• 摩尔折射率: 69.8661 cm^3
• 极化性: 28.18798 Å^3
• 极化表面积: 37.55 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: Chloroform; Ethyl Acetate
• 外观: White Solid

详细说明

Toronto Research Chemicals - O847055

Intermediate used in the preparation of Vindoline analogues and Carvedilol derivatives.