disodium 2-({4-[(carboxylatomethyl)(nitroso)amino]phenyl}(nitroso)amino)acetate

• ChemBase编号: 167021
• 分子式: C10H8N4Na2O6
• 平均质量: 326.17326
• 单一同位素质量: 326.02392256
• SMILES: c1cc(ccc1N(CC(=O)[O-])N=O)N(CC(=O)[O-])N=O.[Na+].[Na+]
• Canonical SMILES: O=NN(c1ccc(cc1)N(CC(=O)[O-])N=O)CC(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C10H10N4O6.2Na/c15-9(16)5-13(11-19)7-1-2-8(4-3-7)14(12-20)6-10(17)18;;/h1-4H,5-6H2,(H,15,16)(H,17,18);;/q;2*+1/p-2
• InChIKey: TXYKCFBRQYPBQO-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium 2-({4-[(carboxylatomethyl)(nitroso)amino]phenyl}(nitroso)amino)acetate
• IUPAC传统名: disodium 2-({4-[(carboxylatomethyl)(nitroso)amino]phenyl}(nitroso)amino)acetate
• 别名: N,N'-1,4-Phenylenebis[N-nitrosoglycine] Disodium Salt; BNN5Na; N,N-Dicarboxymethyl-N,N-dinitroso-p-phenylenediamine, Disodium SaltDiscontinued See D480375

登记号

• CAS号: 214211-69-5
• PubChem SID: 162261154
• PubChem CID: 10471599

理论计算性质

• Acid pKa: 2.9066458
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.158574
• LogD (pH = 7.4): -6.510408
• Log P: 0.37586534
• 摩尔折射率: 87.4416 cm^3
• 极化性: 23.214422 Å^3
• 极化表面积: 145.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 120-121°C

详细说明

Toronto Research Chemicals - D431250

A caged, photolabile Nitric Oxide donor that is useful for delivering nitric oxide into intracellular compartments in microsecond time scale without any cytotoxic effects. Upon irradiation these donors produce two NO molecules per molecule of BNN. Thio

参考文献

• Namiki, S., et al.: J. Am. Chem. Soc., 119, 3840 (1997)