(4-nitrophenoxy)phosphonic acid

• ChemBase编号: 3827
• 分子式: C6H6NO6P
• 平均质量: 219.088701
• 单一同位素质量: 218.99327355
• SMILES: P(=O)(Oc1ccc(cc1)[N+](=O)[O-])(O)O
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)OP(=O)(O)O
• InChI: InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)
• InChIKey: XZKIHKMTEMTJQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-nitrophenoxy)phosphonic acid
• IUPAC传统名: nitrophenylphosphate; nitrophenylphosphic acid
• 别名: 4-Nitrophenyl Phosphate; pNPP; Para-Nitrophenylphosphate; pNPP Alkaline Phosphatase Substrate; p-NITROPHENYLPHOSPHATE TABLETS

登记号

• CAS号: 4264-83-9; 330-13-2; 33013-2
• EC号: 224-246-5
• PubChem SID: 160967264; 46506564
• PubChem CID: 378
• CHEMBL: 24231
• 维基百科标题: Para-Nitrophenylphosphate

理论计算性质

JChem

• Acid pKa: 1.777862
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4257605
• LogD (pH = 7.4): -2.1587105
• Log P: 0.9557995
• 摩尔折射率: 46.2365 cm^3
• 极化性: 17.407852 Å^3
• 极化表面积: 112.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.5
• LOG S: -2.33
• 溶解度: 1.03e+00 g/l

分子性质

理化性质

• 熔点: > 300°C

安全信息

• 保存条件: 2-8°C

详细说明

MP Biomedicals - 02193556

One tablet when dissolved in 3 ml deionized water makes a ready-to-use buffered solution of pNPP.
Each tablet contains 5.0 mg.

DrugBank - DB04214

Drug information: experimental