N-[(4-hydrazinylphenyl)methyl]methanesulfonamide hydrochloride

• ChemBase编号: 170034
• 分子式: C8H14ClN3O2S
• 平均质量: 251.73366
• 单一同位素质量: 251.04952538
• SMILES: c1cc(ccc1CNS(=O)(=O)C)NN.Cl
• Canonical SMILES: NNc1ccc(cc1)CNS(=O)(=O)C.Cl
• InChI: InChI=1S/C8H13N3O2S.ClH/c1-14(12,13)10-6-7-2-4-8(11-9)5-3-7;/h2-5,10-11H,6,9H2,1H3;1H
• InChIKey: JGVQANUCUQHHDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydrazinylphenyl)methyl]methanesulfonamide hydrochloride
• IUPAC传统名: N-[(4-hydrazinylphenyl)methyl]methanesulfonamide hydrochloride
• 别名: 4-Hydrazinyl-N-methylbenzenemethanesulfonamide Hydrochloride; 4-Hydrazino-N-methyl Benzene Methanesulfonamide Hydrochloride Salt

登记号

• CAS号: 88933-16-8
• PubChem SID: 164225944
• PubChem CID: 19921668

理论计算性质

• Acid pKa: 11.68373
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.41884184
• LogD (pH = 7.4): -0.19914158
• Log P: -0.19545773
• 摩尔折射率: 57.2829 cm^3
• 极化性: 21.907034 Å^3
• 极化表面积: 84.22 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: DMSO; Methanol; Water
• 外观: Pale Yellow Solid
• 熔点: 160-162°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - H714350

4-Hydrazino-N-methylbenzenemethanesulfonamide is an intermediate for preparation of Sumatriptan (S810000).

参考文献

• Street, L., et al.: J. Med. Chem., 38, 1799 (1995)