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

C₁₂H₁₉N₂O₆PCAS 52483-84-8318.27 g/mol

Open in Covalent MOL file

Nitro Phosphate Primary 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 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 3

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

Similar compounds

Phosphoric acid, mono(4-nitrophenyl) ester, compd. with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:2)68189-42-462 % similar Bis(P-nitrophenyl) phosphate645-15-852 % similar Phenolphthalein monophosphate bis(cyclohexylammonium) salt14815-59-945 % similar Sodium bis(4-nitrophenyl) phosphate4043-96-344 % similar Disodium P-nitrophenyl phosphate4264-83-944 % similar 1,1′-Oxybis[4-nitrobenzene]101-63-341 % similar Parathion56-38-241 % similar Parathion methyl298-00-040 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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