diammonium 1-(2-nitrophenyl)ethyl phosphate

• ChemBase ID: 153592
• Molecular Formular: C8H16N3O6P
• Molecular Mass: 281.202901
• Monoisotopic Mass: 281.07767188
• SMILES: CC(c1ccccc1[N+](=O)[O-])OP(=O)([O-])[O-].[NH4+].[NH4+]
• Canonical SMILES: CC(c1ccccc1[N+](=O)[O-])OP(=O)([O-])[O-].[NH4+].[NH4+]
• InChI: InChI=1S/C8H10NO6P.2H3N/c1-6(15-16(12,13)14)7-4-2-3-5-8(7)9(10)11;;/h2-6H,1H3,(H2,12,13,14);2*1H3
• InChIKey: DQHJJKDGQQUGPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diammonium 1-(2-nitrophenyl)ethyl phosphate
• IUPAC Traditional name: diammonium 1-(2-nitrophenyl)ethyl phosphate
• Synonyms: 1-(2-Nitrophenyl)ethyl phosphate, diammonium salt; NPE-caged phosphate diammonium salt; 1-(2-Nitrophenyl)ethyl phosphate diammonium salt

Database IDs

• MDL Number: MFCD00467244
• PubChem SID: 162247731
• PubChem CID: 71311687

CALCULATED PROPERTIES

• Acid pKa: 1.6212062
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9536631
• LogD (pH = 7.4): -1.7478602
• Log P: 1.4388893
• Molar Refractivity: 53.2469 cm^3
• Polarizability: 20.779991 Å^3
• Polar Surface Area: 118.24 Å^2
• Rotatable Bonds: 4
• 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

Product Information

• Linear Formula: O2NC6H4CH(CH3)OP(O)(O-)2 · 2NH3+

DETAILS

Sigma Aldrich - N7909

General description
Cell permeable source of inorganic phosphate. UV light photolysis (320-342nm) releases intracellular Pi for transient kinetic studies of phosphorylation.