(4-nitrophenoxy)phosphonic acid

• ChemBase ID: 3827
• Molecular Formular: C6H6NO6P
• Molecular Mass: 219.088701
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-nitrophenoxy)phosphonic acid
• IUPAC Traditional name: nitrophenylphosphate; nitrophenylphosphic acid
• Synonyms: 4-Nitrophenyl Phosphate; pNPP; Para-Nitrophenylphosphate; pNPP Alkaline Phosphatase Substrate; p-NITROPHENYLPHOSPHATE TABLETS

Database IDs

• CAS Number: 4264-83-9; 330-13-2; 33013-2
• EC Number: 224-246-5
• PubChem SID: 160967264; 46506564
• PubChem CID: 378
• CHEMBL: 24231
• Wikipedia Title: Para-Nitrophenylphosphate

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.777862
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4257605
• LogD (pH = 7.4): -2.1587105
• Log P: 0.9557995
• Molar Refractivity: 46.2365 cm^3
• Polarizability: 17.407852 Å^3
• Polar Surface Area: 112.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.5
• LOG S: -2.33
• Solubility (Water): 1.03e+00 g/l

PROPERTIES

Physical Property

• Melting Point: > 300°C

Safety Information

• Storage Condition: 2-8°C

DETAILS

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