(4-nitrophenoxy)phosphonic acid; bis(cyclohexanamine)

• ChemBase ID: 155473
• Molecular Formular: C18H32N3O6P
• Molecular Mass: 417.436941
• Monoisotopic Mass: 417.20287239
• SMILES: c1cc(ccc1[N+](=O)[O-])OP(=O)(O)O.C1CCC(CC1)N.C1CCC(CC1)N
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)OP(=O)(O)O.NC1CCCCC1.NC1CCCCC1
• InChI: InChI=1S/C6H6NO6P.2C6H13N/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12;2*7-6-4-2-1-3-5-6/h1-4H,(H2,10,11,12);2*6H,1-5,7H2
• InChIKey: KXNNUYCXODNFBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-nitrophenoxy)phosphonic acid; bis(cyclohexanamine)
• IUPAC Traditional name: bis(cyclohexylamine); nitrophenylphosphic acid
• Synonyms: 4-Nitrophenyl phosphate bis(cyclohexylammonium) salt; 4-硝基苯磷酸盐 双环己铵盐

Database IDs

• CAS Number: 52483-84-8
• EC Number: 257-949-0
• MDL Number: MFCD00013173
• Beilstein Number: 6553276
• PubChem SID: 162249611; 24897623
• PubChem CID: 104209

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: 3
• 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; 2-8°C

Product Information

• Purity: ~95% (enzymatic)
• Impurities: ~4% water; ≤0.1% free nitrophenol
• Quality Level: PREMIUM
• Quality: for the determination of phosphatase
• Linear Formula: O2NC6H4OP(O)(O-)2 · 2C6H11NH3+

DETAILS

Sigma Aldrich - N3129

Packaging
1, 5, 25, 100 g in poly bottle

Sigma Aldrich - 73736

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