4-hydrazinylbenzene-1-sulfonamide hydrochloride

• ChemBase编号: 91816
• 分子式: C6H10ClN3O2S
• 平均质量: 223.6805
• 单一同位素质量: 223.01822526
• SMILES: N(c1ccc(cc1)S(=O)(=O)N)N.Cl
• Canonical SMILES: NNc1ccc(cc1)S(=O)(=O)N.Cl
• InChI: InChI=1S/C6H9N3O2S.ClH/c7-9-5-1-3-6(4-2-5)12(8,10)11;/h1-4,9H,7H2,(H2,8,10,11);1H
• InChIKey: IKEURONJLPUALY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydrazinylbenzene-1-sulfonamide hydrochloride
• IUPAC传统名: 4-hydrazinylbenzenesulfonamide hydrochloride
• 别名: 4-磺酰氨基苯肼盐酸盐; 4-Sulphamoylphenylhydrazine hydrochloride; 4-(Aminosulphonyl)phenylhydrazine hydrochloride; 4-Hydrazinobenzenesulphonamide hydrochloride; 4-hydrazinobenzene-1-sulfonamide hydrochloride; 4-Sulfonamidophenylhydrazine hydrochloride; 4-hydrazinobenzenesulfonamide hydrochloride; 4-Hydrazino-benzenesulfonamide Hydrochloride; [4-(Aminosulfonyl)phenyl]hydrazine Hydrochloride; (4-Sulfamoylphenyl)hydrazine Hydrochloride; 4-hydrazinylbenzenesulfonamide hydrochloride

登记号

• CAS号: 17852-52-7
• MDL号: MFCD00052262
• PubChem SID: 162078514
• PubChem CID: 2794567

理论计算性质

• Acid pKa: 10.883858
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.17860074
• LogD (pH = 7.4): -0.031448808
• Log P: -0.029080804
• 摩尔折射率: 47.9226 cm^3
• 极化性: 18.21228 Å^3
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: Off-White to Light Beige Solid
• 熔点: 158-159°C; 195 - 197°C; 217-219(dec.)°C; 217-219°C dec.
• 疏水性(logP): -0.194

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Hygroscopic; Irritant/Hygroscopic/Store under Argon
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 95%; 97%
• 成盐信息: HCl

详细说明

Toronto Research Chemicals - S699078

Intermediate in the production of Celebrex.

参考文献

• Chowdhury, M., et al.: Bioorg. Med. Chem. Lett., 18, 6138 (2008)
• Chowdhury, M., et al.: J. Med. Chem., 52, 1525 (2008)