bis(4-nitrophenoxy)phosphinic acid sodium

• ChemBase ID: 133876
• Molecular Formular: C12H9N2NaO8P
• Molecular Mass: 363.171991
• Monoisotopic Mass: 362.99942117
• SMILES: c1cc(ccc1[N+](=O)[O-])OP(=O)(O)Oc1ccc(cc1)[N+](=O)[O-].[Na]
• Canonical SMILES: OP(=O)(Oc1ccc(cc1)[N+](=O)[O-])Oc1ccc(cc1)[N+](=O)[O-].[Na]
• InChI: InChI=1S/C12H9N2O8P.Na/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: LMXBRLKQMVLVNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-nitrophenoxy)phosphinic acid sodium
• IUPAC Traditional name: bis(p-nitrophenyl)phosphate sodium
• Synonyms: Bis(p-nitrophenyl) phosphate sodium salt

Database IDs

• CAS Number: 4043-96-3
• EC Number: 223-739-2
• MDL Number: MFCD00065378
• PubChem SID: 24897610; 162228153
• PubChem CID: 16219734

CALCULATED PROPERTIES

• 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

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥99% (TLC)
• Impurities: ≤0.05% free p-nitrophenol

DETAILS

Sigma Aldrich - N3002

Substrates
Phosphodiesterase substrate