benzenesulfonic acid ethyl 4-(1-hydrazinylethyl)benzoate

• ChemBase编号: 170037
• 分子式: C17H22N2O5S
• 平均质量: 366.43198
• 单一同位素质量: 366.12494281
• SMILES: c1c(ccc(c1)C(NN)C)C(=O)OCC.c1cccc(c1)S(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)c1ccccc1.CCOC(=O)c1ccc(cc1)C(NN)C
• InChI: InChI=1S/C11H16N2O2.C6H6O3S/c1-3-15-11(14)10-6-4-9(5-7-10)8(2)13-12;7-10(8,9)6-4-2-1-3-5-6/h4-8,13H,3,12H2,1-2H3;1-5H,(H,7,8,9)
• InChIKey: RKELBFSJSQMTLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzenesulfonic acid ethyl 4-(1-hydrazinylethyl)benzoate
• IUPAC传统名: benzenesulfonic acid ethyl 4-(1-hydrazinylethyl)benzoate
• 别名: 4-[(1S)-1-hydrazinylethyl]benzoic Acid Ethyl Ester Benzenesulfonate; (S)-Ethyl 4-(1-hydrazinylethyl)benzoate Benzenesulfonate; (S)-4-(1-Hydrazinylethyl)benzoic Acid Ethyl Ester Benzenesulfonate

登记号

• CAS号: 934495-38-2
• PubChem SID: 164225947
• PubChem CID: 71748779

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.489241
• LogD (pH = 7.4): 1.687992
• Log P: 1.6912187
• 摩尔折射率: 70.701 cm^3
• 极化性: 23.117828 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H714535

A benzylhydrazine used in the preparation of glucagon receptor antagonists for the treatment of diabetes and related diseases.