chempirical

Bis((5-ethyl-2-methyl-1,3,2-dioxaphosphorinan-5-yl)methyl) methyl phosphonate P,P'-dioxide

C15H31O9P3CAS 42595-45-9448.33 g/mol

Open in Covalent MOL file
OPOOOPOOOPOO
Phosphonate

Properties

Molecular formula
C15H31O9P3
Molar mass
448.33 g/mol
Exact mass
448.1181 Da
logP
4.37Crippen estimate
Polar surface area
106.6 Ų
H-bond donors / acceptors
0 / 9
Rotatable bonds
8

Hazards

Not classified as hazardous under GHS by 69 ECHA notifiers. Aggregated from 69 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
42595-45-9
SMILES
CCC1(COP(C)(=O)OCC2(CC)COP(C)(=O)OC2)COP(C)(=O)OC1
InChIKey
WUGSTSBQFHQUJQ-UHFFFAOYSA-N
InChI
InChI=1S/C15H31O9P3/c1-6-14(8-19-25(3,16)20-9-14)12-23-27(5,18)24-13-15(7-2)10-21-26(4,17)22-11-15/h6-13H2,1-5H3

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Names and synonyms

8 names
  • Antiblaze 1045
  • Phosphonic acid, P-methyl-, bis[(5-ethyl-2-methyl-2-oxido-1,3,2-dioxaphosphorinan-5-yl)methyl] ester
  • Phosphonic acid, methyl-, bis[(5-ethyl-2-methyl-1,3,2-dioxaphosphorinan-5-yl)methyl] ester, P,P′-dioxide
  • Phosphonic acid, methyl-, bis[(5-ethyl-2-methyl-2-oxido-1,3,2-dioxaphosphorinan-5-yl)methyl] ester
  • 1,3,2-Dioxaphosphorinane, phosphonic acid deriv.
  • Amgard P 1045
  • P 1045
  • FRC 1

Work with Bis((5-ethyl-2-methyl-1,3,2-dioxaphosphorinan-5-yl)methyl) methyl phosphonate P,P'-dioxide

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

Diethyl methylphosphonate683-08-950 % similar Bis(3-ethyl-3-oxetanylmethyl) ether18934-00-444 % similar Trimethylolpropane tris(2-mercaptoacetate)10193-96-134 % similar Trimethylolpropane triacrylate15625-89-533 % similar Dimethyl methylphosphonate756-79-633 % similar Trimethylolpropane trimethacrylate3290-92-432 % similar Trimethylolpropane tris(3-mercaptopropionate)33007-83-932 % similar Oxt-1013047-32-332 % similar

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

Elsewhere

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