bis(4-nitrophenoxy)phosphinic acid

• ChemBase ID: 5066
• Molecular Formular: C12H9N2O8P
• Molecular Mass: 340.182221
• Monoisotopic Mass: 340.00965189
• SMILES: c1cc([N+](=O)[O-])ccc1OP(=O)(O)Oc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: OP(=O)(Oc1ccc(cc1)[N+](=O)[O-])Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)
• InChIKey: MHSVUSZEHNVFKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-nitrophenoxy)phosphinic acid
• IUPAC Traditional name: bis(p-nitrophenyl)phosphate
• Synonyms: bis(4-nitrophenyl) hydrogen phosphate; Di-4-nitrophenyl hydrogenphosphate; Bis(4-nitrophenyl) phosphate; Phosphoric Acid Bis-(4-nitro-phenyl)ester; Bis(4-nitrophenyl)phosphoric Acid; 双(对硝基苯基)磷酸酯; 双(4-硝基苯基)磷酸酯

Database IDs

• CAS Number: 645-15-8
• EC Number: 211-434-7
• MDL Number: MFCD00007318
• PubChem SID: 24847590; 160968497; 99443889
• PubChem CID: 255

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.84982276
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5576004
• LogD (pH = 7.4): 0.5553331
• Log P: 2.9317029
• Molar Refractivity: 77.8211 cm^3
• Polarizability: 29.04815 Å^3
• Polar Surface Area: 147.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.08
• LOG S: -4.47
• Solubility (Water): 1.16e-02 g/l

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 163-166°C; 172-175 °C(lit.)

Safety Information

• Storage Condition: -20°C Freezer
• RTECS: TB8260000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300
• GHS Precautionary statements: P264-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 99%
• Linear Formula: (O2NC6H4O)2P(O)OH

DETAILS

DrugBank - DB07418

Drug information: experimental

Sigma Aldrich - 123943

Packaging
1, 5, 10 g in glass bottle

Toronto Research Chemicals - B507600

Inhibitor of enzyme. It is used for Phosphodiesterase Substrate.

REFERENCES

• Preuss, C.V., Biochem. Pharmacol., 51, 1661 (1996)