3-({2-[(4-azido-2-hydroxyphenyl)formamido]ethyl}disulfanyl)propanoic acid

• ChemBase编号: 161045
• 分子式: C12H14N4O4S2
• 平均质量: 342.39396
• 单一同位素质量: 342.04564695
• SMILES: OC(=O)CCSSCCNC(=O)c1ccc(cc1O)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=Nc1ccc(c(c1)O)C(=O)NCCSSCCC(=O)O
• InChI: InChI=1S/C12H14N4O4S2/c13-16-15-8-1-2-9(10(17)7-8)12(20)14-4-6-22-21-5-3-11(18)19/h1-2,7,17H,3-6H2,(H,14,20)(H,18,19)
• InChIKey: AOMOESAZLQVHAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[(4-azido-2-hydroxyphenyl)formamido]ethyl}disulfanyl)propanoic acid
• IUPAC传统名: 3-({2-[(4-azido-2-hydroxyphenyl)formamido]ethyl}disulfanyl)propanoic acid
• 别名: 3-[[2-[(4-Azido-2-hydroxybenzoyl)amino]ethyl]dithio]propanoic Acid; (p-Azidosalicylamido)ethyl-1,3'-dithiopropionic Acid

登记号

• CAS号: 107426-70-0
• PubChem SID: 162255180
• PubChem CID: 29972446

理论计算性质

• Acid pKa: 3.9381917
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.7418139
• LogD (pH = 7.4): -1.0723954
• Log P: 2.4277432
• 摩尔折射率: 88.3186 cm^3
• 极化性: 32.042294 Å^3
• 极化表面积: 116.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Brown Solid

详细说明

Toronto Research Chemicals - A858950

A photo-reactive heterobifunctional cross-linker.

参考文献

• Kerrigan, S. and Brooks, D.E.: Bioconjugate Chem. 9,596-603 (1998)