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

• ChemBase ID: 106196
• Molecular Formular: C18H32N3O6P
• Molecular Mass: 417.436941
• Monoisotopic Mass: 417.20287239
• SMILES: NC1CCCCC1.NC1CCCCC1.OP(=O)(O)Oc1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)OP(=O)(O)O.NC1CCCCC1.NC1CCCCC1
• InChI: InChI=1S/C6H6NO6P.2C6H13N/c8-7(9)5-2-1-3-6(4-5)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: WFZPCUTUPMTDAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-nitrophenoxy)phosphonic acid; bis(cyclohexanamine)
• IUPAC Traditional name: 3-nitrophenoxyphosphonic acid; bis(cyclohexylamine)
• Synonyms: p-NITROPHENYL PHOSPHATE

Database IDs

• CAS Number: 52483-84-8
• EC Number: 257-949-0
• PubChem SID: 162092979
• PubChem CID: 84515

CALCULATED PROPERTIES

• Acid pKa: 1.7791631
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4257135
• LogD (pH = 7.4): -2.1588426
• Log P: 0.9557995
• Molar Refractivity: 46.2365 cm^3
• Polarizability: 17.408226 Å^3
• Polar Surface Area: 112.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C, Desiccate, Protect from light

DETAILS

MP Biomedicals - 02199845

Di(cyclohexylammonium salt)
Purity: ≥90%
Stable salt form of p-nitrophenyl phosphate, suitable for use as a phosphatase substrate.