chempirical

Phosphoric acid, mono(4-nitrophenyl) ester, compd. with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:2)

C10H17N2O9PCAS 68189-42-4340.22 g/mol

Open in Covalent MOL file
NH2HOHOOHON+O−OPOOHOH
AlcoholNitroPhosphatePrimary amine

Properties

Molecular formula
C10H17N2O9P
Molar mass
340.22 g/mol
Exact mass
340.0672 Da
logP
-1.27Crippen estimate
Polar surface area
196.6 Ų
H-bond donors / acceptors
6 / 8
Rotatable bonds
6

Identifiers

CAS number
68189-42-4
SMILES
NC(CO)(CO)CO.O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1
InChIKey
YHAXIYFGQRSQOO-UHFFFAOYSA-N
InChI
InChI=1S/C6H6NO6P.C4H11NO3/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12;5-4(1-6,2-7)3-8/h1-4H,(H2,10,11,12);6-8H,1-3,5H2

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Names and synonyms

1 names
  • 1,3-Propanediol, 2-amino-2-(hydroxymethyl)-, 4-nitrophenyl phosphate (2:1) (salt)

Work with Phosphoric acid, mono(4-nitrophenyl) ester, compd. with 2-amino-2-(hydroxymethyl)-1,3-propanediol (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 cyclohexanamine (1:2)52483-84-862 % similar Bis(P-nitrophenyl) phosphate645-15-853 % similar Sodium bis(4-nitrophenyl) phosphate4043-96-345 % similar Disodium P-nitrophenyl phosphate4264-83-945 % similar 2-(4-Nitrophenoxy)ethanol16365-27-844 % similar 1,1′-Oxybis[4-nitrobenzene]101-63-342 % similar Parathion56-38-242 % similar Parathion methyl298-00-041 % similar

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

Elsewhere

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