2-(4-hydrazinylphenyl)-N-methylethane-1-sulfonamide hydrochloride

• ChemBase编号: 170038
• 分子式: C9H16ClN3O2S
• 平均质量: 265.76024
• 单一同位素质量: 265.06517545
• SMILES: Cl.c1cc(ccc1CCS(=O)(=O)NC)NN
• Canonical SMILES: NNc1ccc(cc1)CCS(=O)(=O)NC.Cl
• InChI: InChI=1S/C9H15N3O2S.ClH/c1-11-15(13,14)7-6-8-2-4-9(12-10)5-3-8;/h2-5,11-12H,6-7,10H2,1H3;1H
• InChIKey: FBEZCMODXDNUHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydrazinylphenyl)-N-methylethane-1-sulfonamide hydrochloride
• IUPAC传统名: 2-(4-hydrazinylphenyl)-N-methylethanesulfonamide hydrochloride
• 别名: 2-(4-Hydrazinylphenyl)-N-methylethanesulfonamide hydrochloride; 4-Hydrazino-N-methylbenzeneethanesulfonamide Hydrochloride; p-[β-(Methylsulfonamido)ethyl]phenylhydrazine Hydrochloride; 4-Hydrazinyl-N-methylbenzeneethanesulfonamide Hydrochloride

登记号

• CAS号: 42381-27-1
• MDL号: MFCD08458723
• PubChem SID: 164225948
• PubChem CID: 20068936

理论计算性质

• Acid pKa: 11.641342
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.019138996
• LogD (pH = 7.4): 0.24164699
• Log P: 0.2453927
• 摩尔折射率: 62.1617 cm^3
• 极化性: 23.742893 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - H714540

An intermediate in the preparation of antimigraine drug Naratriptan (N378730).