Phosphoric acid, mono(4-nitrophenyl) ester, compd. with cyclohexanamine (1:2)

C12H19N2O6PCAS 52483-84-8318.27 g/mol

Open in Covalent MOL file
H2NON+O−OPOOHHO
NitroPhosphatePrimary amine

Properties

Molecular formula
C12H19N2O6P
Molar mass
318.27 g/mol
Exact mass
318.0981 Da
logP
2.34Crippen estimate
Polar surface area
135.9 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
52483-84-8
SMILES
NC1CCCCC1.O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1
InChIKey
ZSQHHDJKKVASHV-UHFFFAOYSA-N
InChI
InChI=1S/C6H6NO6P.C6H13N/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12;7-6-4-2-1-3-5-6/h1-4H,(H2,10,11,12);6H,1-5,7H2

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Work with Phosphoric acid, mono(4-nitrophenyl) ester, compd. with cyclohexanamine (1:2)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Cyclohexylamine108-91-8Free base Disodium p-nitrophenyl phosphate4264-83-9Salt Cyclohexylammonium bromide26227-54-3Salt Cyclohexylamine hydrochloride4998-76-9Salt 2-(Phosphonooxy)acrylic acid compound with cyclohexylamine (1:3)35556-70-8Salt Cyclohexylammonium phosphoenolpyruvate10526-80-4Salt Phenolphthalein monophosphate bis(cyclohexylammonium) salt14815-59-9Salt Beta-nadph tetra(cyclohexylammonium) salt100929-71-3Salt Phosphoric acid, mono(4-nitrophenyl) ester, compd. with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:2)68189-42-4Salt X-Gluc114162-64-0Salt 5-Bromo-6-chloro-3-indolyl-D-glucuronide cyclohexylammonium salt144110-43-0Salt Dansyl-dl-aspartic acid di(cyclohexylamm102783-64-2Salt

Similar compounds

Bis(p-nitrophenyl) phosphate645-15-852 % similar Sodium bis(4-nitrophenyl) phosphate4043-96-344 % similar 1,1′-Oxybis[4-nitrobenzene]101-63-341 % similar Parathion56-38-241 % similar Parathion methyl298-00-040 % similar 2-(4-Nitrophenoxy)ethanol16365-27-840 % similar (βS)-β-Amino-4-nitrobenzenebutanoic acid270062-87-840 % similar 4-Nitrophenyl formate1865-01-640 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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