Alendronate monosodium trihydrate

C4H18NNaO10P2CAS 121268-17-5325.12 g/mol

Open in Covalent MOL file
H2NHOPO−OHOPOHOOHH2OH2OH2ONa+
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

Hazards

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

Search the SDS library

Identifiers

CAS number
121268-17-5
SMILES
NCCCC(O)(P([O-])(=O)O)P(=O)(O)O.O.O.O.[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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

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.

Alendronate sodium129318-43-0Anhydrous Alendronic acid66376-36-1Free acid

Similar compounds

Disodium pamidronate pentahydrate109552-15-061 % similar Ibandronate sodium monohydrate138926-19-957 % 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 Zoledronic acid monohydrate165800-06-632 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook