chempirical

Alendronate monosodium trihydrate

C4H18NNaO10P2CAS 121268-17-5325.12 g/mol

Open in Covalent MOL file
H2NOHPO−OOHPOHOOHH2OH2OH2ONa+
AlcoholPhosphonatePrimary amine

Properties

Molecular formula
C4H18NNaO10P2
Molar mass
325.12 g/mol
Exact mass
325.0304 Da
Melting point
252 °C
logP
-4.13Crippen estimate
Polar surface area
255.8 Ų
H-bond donors / acceptors
6 / 4
Rotatable bonds
5

Identifiers

CAS number
121268-17-5
SMILES
NCCCC(O)(P([O-])(=O)O)P(=O)(O)O.O.O.O.[Na+]
InChIKey
PXPDLXULFWKPSB-UHFFFAOYSA-N
InChI
InChI=1S/C4H13NO7P2.Na.3H2O/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;;;;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);;3*1H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • Phosphonic acid, P,P′-(4-amino-1-hydroxybutylidene)bis-, sodium salt, hydrate (1:1:3)
  • Phosphonic acid, (4-amino-1-hydroxybutylidene)bis-, monosodium salt, trihydrate
  • Alendronate sodium hydrate
  • Sodium alendronate hydrate
  • Alendronic acid monosodium salt trihydrate
  • Monosodium alendronate trihydrate
  • Teiroc

Work with Alendronate monosodium trihydrate

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

Alendronate sodium129318-43-092 % similar Disodium pamidronate pentahydrate109552-15-061 % similar Alendronic acid66376-36-161 % similar Pamidronate disodium57248-88-155 % similar Ibandronate sodium138844-81-251 % similar P,P′-(3-Amino-1-hydroxypropylidene)bis[phosphonic acid]40391-99-948 % similar Risedronate sodium115436-72-144 % similar Disodium clodronate tetrahydrate88416-50-636 % similar

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

Elsewhere

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