2-{[7-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-4-yl](methyl)amino}acetyl chloride

• ChemBase编号: 156131
• 分子式: C11H13ClN4O4S
• 平均质量: 332.76332
• 单一同位素质量: 332.0346036
• SMILES: CN(C)S(=O)(=O)c1ccc(c2c1non2)N(C)CC(=O)Cl
• Canonical SMILES: CN(c1ccc(c2c1non2)S(=O)(=O)N(C)C)CC(=O)Cl
• InChI: InChI=1S/C11H13ClN4O4S/c1-15(2)21(18,19)8-5-4-7(16(3)6-9(12)17)10-11(8)14-20-13-10/h4-5H,6H2,1-3H3
• InChIKey: NAIIBGUHMHXMNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[7-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-4-yl](methyl)amino}acetyl chloride
• IUPAC传统名: 2-{[7-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-4-yl](methyl)amino}acetyl chloride
• 别名: N-[7-(N,N-二甲胺基)-4-苯并呋吖基]二甲氨乙酰基氯化铵; 4-(N,N-二甲基氨磺酰)-7-(N-氯甲酰甲基-N-甲氨基)-2,1,3-苯并恶二唑; DBD-COCl; 4-(N-Chloroformylmethyl-N-methylamino)-7-(N,N-dimethylsulfamoyl)benzofurazan; N-[7-(N,N-Dimethylsulfamoyl)-4-benzofurazanyl]sarcosyl chloride; N-[7-(N,N-Dimethylsulfamoyl)-4-benzofurazanyl]methylamino-acetyl chloride

登记号

• CAS号: 156153-43-4
• MDL号: MFCD00191377
• PubChem SID: 24890349; 162250269
• PubChem CID: 133003

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.49600822
• LogD (pH = 7.4): 0.49600822
• Log P: 0.49600822
• 摩尔折射率: 78.4578 cm^3
• 极化性: 30.700304 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 荧光: λex 435 nm; λem 545 nm in acetonitrile (after derivatization with hexylamine)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥97.0% (CHN)
• 级别: for fluorescence
• Empirical Formula (Hill Notation): C11H13ClN4O4S

详细说明

Sigma Aldrich - 96799

Other Notes
用于醇、胺和硫醇荧光检测的试剂1,2