N,N-dimethyl-2,3-dihydro-1H-indole-5-sulfonamide

• ChemBase编号: 10221
• 分子式: C10H14N2O2S
• 平均质量: 226.29536
• 单一同位素质量: 226.0775987
• SMILES: c1(ccc2c(c1)CCN2)S(=O)(=O)N(C)C
• Canonical SMILES: CN(S(=O)(=O)c1ccc2c(c1)CCN2)C
• InChI: InChI=1S/C10H14N2O2S/c1-12(2)15(13,14)9-3-4-10-8(7-9)5-6-11-10/h3-4,7,11H,5-6H2,1-2H3
• InChIKey: RTBHIQIVIFMZDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2,3-dihydro-1H-indole-5-sulfonamide
• IUPAC传统名: N,N-dimethyl-2,3-dihydro-1H-indole-5-sulfonamide
• 别名: N,N-二甲基吲哚啉-5-磺酰胺; N,N-Dimethylindoline-5-sulfonamide; 2,3-Dihydro-N,N-dimethyl-5-(1H)-indolesulfonamide; 5-(N,N-Dimethylsulphamoyl)indoline; 2,3-Dihydro-N,N-dimethyl-1H-indole-5-sulphonamide; 2,3-Dihydro-5-(N,N-dimethylsulphamoyl)-1H-indole; N,N-Dimethylindoline-5-sulphonamide; N,N-dimethylindoline-5-sulfonamide

登记号

• CAS号: 99169-99-0
• MDL号: MFCD00214476
• PubChem SID: 160973528
• PubChem CID: 2736127

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5383974
• LogD (pH = 7.4): 0.53928405
• Log P: 0.5392954
• 摩尔折射率: 61.5127 cm^3
• 极化性: 23.316648 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 108-111°C; 109-111°C; 111 - 113°C
• 疏水性(logP): 1.511

安全信息

• 保存注意事项: Irritant/Keep Cold/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
• 安全公开号: 26-37
• TSCA收录: false; 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%; 98%