2-nitro-5-(octyldisulfanyl)benzoic acid amine

• ChemBase编号: 156086
• 分子式: C15H24N2O4S2
• 平均质量: 360.49206
• 单一同位素质量: 360.11774926
• SMILES: CCCCCCCCSSc1ccc(c(c1)C(=O)O)[N+](=O)[O-].N
• Canonical SMILES: CCCCCCCCSSc1ccc(c(c1)C(=O)O)[N+](=O)[O-].N
• InChI: InChI=1S/C15H21NO4S2.H3N/c1-2-3-4-5-6-7-10-21-22-12-8-9-14(16(19)20)13(11-12)15(17)18;/h8-9,11H,2-7,10H2,1H3,(H,17,18);1H3
• InChIKey: OLDFEQDBXJLJAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-nitro-5-(octyldisulfanyl)benzoic acid amine
• IUPAC传统名: 2-nitro-5-(octyldisulfanyl)benzoic acid amine
• 别名: 3-Carboxy-4-nitrophenyl octyl disulfide ammonium salt; Ammonium 5-(octyldithio)-2-nitrobenzoate; 5-(Octyldithio)-2-nitrobenzoic acid ammonium salt

登记号

• MDL号: MFCD10567210
• PubChem SID: 162250224; 24886772
• PubChem CID: 16218496

理论计算性质

• Acid pKa: 2.1496522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5060153
• LogD (pH = 7.4): 2.1146278
• Log P: 5.6359167
• 摩尔折射率: 91.6344 cm^3
• 极化性: 35.413784 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

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: 2-8°C

产品相关信息

• 纯度: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C15H24N2O4S2

详细说明

Sigma Aldrich - 75050

Other Notes
Reagent for the modification of proteins by formation of disulfides from thiols; it has advantages over Ellman′s reagent: faster reaction, higher stability and higher lipophilicity1