(4-nitrophenoxy)phosphonic acid; bis(2-amino-2-(hydroxymethyl)propane-1,3-diol)

• ChemBase ID: 133592
• Molecular Formular: C14H28N3O12P
• Molecular Mass: 461.358781
• Monoisotopic Mass: 461.14105998
• SMILES: c1cc(ccc1[N+](=O)[O-])OP(=O)(O)O.C(C(CO)(CO)N)O.C(C(CO)(CO)N)O
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)OP(=O)(O)O.OCC(CO)(CO)N.OCC(CO)(CO)N
• InChI: InChI=1S/C6H6NO6P.2C4H11NO3/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12;2*5-4(1-6,2-7)3-8/h1-4H,(H2,10,11,12);2*6-8H,1-3,5H2
• InChIKey: XXAXKCWOTRABOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-nitrophenoxy)phosphonic acid; bis(2-amino-2-(hydroxymethyl)propane-1,3-diol)
• IUPAC Traditional name: nitrophenylphosphic acid; bis(tris buffer)
• Synonyms: 4-Nitrophenyl phosphate di(tris) salt; 4-Nitrophenyl phosphate bis(tris) salt; 4-硝基苯磷酸盐 双(三羟甲基氨基甲烷) 盐; 4-硝基苯磷酸盐 二(三羟甲基氨基甲烷) 盐; 4-硝基苯磷酸盐 双(三羟甲基氨基甲烷) 盐

Database IDs

• CAS Number: 68189-42-4
• EC Number: 269-198-6
• MDL Number: MFCD00037009
• Beilstein Number: 1578142
• PubChem SID: 24886600; 162227869; 24897633
• PubChem CID: 109721

CALCULATED PROPERTIES

• 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: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥97.0% (enzymatic)
• Impurities: ≤0.1% free nitrophenol; ≤6% water
• Quality: for the determination of phosphatase
• Linear Formula: (C6 H4 N O6 P)( C4 H12 N O3)2

DETAILS

Sigma Aldrich - 73737

Other Notes
Substrate for the determinations of acid and alkaline phosphatases1,2,3