4-(2-bromoacetyl)-N,N-dimethylbenzene-1-sulfonamide

• ChemBase编号: 162732
• 分子式: C10H12BrNO3S
• 平均质量: 306.17618
• 单一同位素质量: 304.97212625
• SMILES: c1(ccc(cc1)C(=O)CBr)S(=O)(=O)N(C)C
• Canonical SMILES: BrCC(=O)c1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C10H12BrNO3S/c1-12(2)16(14,15)9-5-3-8(4-6-9)10(13)7-11/h3-6H,7H2,1-2H3
• InChIKey: GPRFNTIBFADUHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-bromoacetyl)-N,N-dimethylbenzene-1-sulfonamide
• IUPAC传统名: 4-(2-bromoacetyl)-N,N-dimethylbenzenesulfonamide
• 别名: p-Bromoacetyl-N,N-dimethylbenzenesulfonamide; 4-(2-Bromoacetyl)-N,N-dimethylbenzenesulfonamide; 4-(bromoacetyl)-N,N-dimethylbenzenesulfonamide

登记号

• CAS号: 89102-54-5
• MDL号: MFCD06682723
• PubChem SID: 162256867
• PubChem CID: 4962123

理论计算性质

• Acid pKa: 15.081147
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3071153
• LogD (pH = 7.4): 1.3071153
• Log P: 1.3071153
• 摩尔折射率: 66.1488 cm^3
• 极化性: 25.870897 Å^3
• 极化表面积: 54.45 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

• 熔点: 90 - 92°C
• 疏水性(logP): 1.164

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - B679100

Useful in the preparation of intermediates for treatment and prophylaxis of conditions mediated by s-CD23 inhibitor.