CAS 121268-17-5|CAS 129318-43-0|Alendronate sodium|sodium hydrogen (4-amino-1-hydroxy-1-phosphonobutyl)phosphonate|sodium alendronate(1-)|Sodium Alendronate Hydrate|Alendronic Acid Monosodium Salt T...

General Information

Structure

Molecular Formula

C₄H₁₂NNaO₇P₂

Molecular Mass

271.077872

Exact Mass

270.99866927

Charge

InChI

InChI=1S/C4H13NO7P2.Na/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);/q;+1/p-1

InChIKey

CAKRAHQRJGUPIG-UHFFFAOYSA-M

Canonic Smiles

NCCCC(P(=O)(O)O)(P(=O)(O)[O-])O.[Na+]

Isomeric Smiles

C(P(=O)([O-])O)(P(=O)(O)O)(O)CCCN.[Na+]

Calculated Properties

JChem

Acid pKa

0.69048136

H Acceptors

H Donor

LogD (pH = 5.5)

-6.2311473

LogD (pH = 7.4)

-6.5533237

Log P

-4.190998

Molar Refractivity

46.2521

Polarizability

19.072546

Polar Surface Area

164.14

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Alendronate sodiumSodium Alendronate HydrateAlendronic Acid Monosodium Salt TrihydrateAlendronate Monosodium TrihydrateAlendronate Sodium HydrateMonosodium Alendronate TrihydrateP,P'-(4-Amino-1-hydroxybutylidene)bisphosphonic Acid Sodium Salt HydrateAlendronic Acid Monosodium Salt Trihydratesodium (R)-hydrogen(4-amino-1-hydroxy-1-phosphonobutyl)phosphonate

IUPAC name

sodium hydrogen (4-amino-1-hydroxy-1-phosphonobutyl)phosphonate

IUPAC Traditional name

sodium alendronate(1-)

Names and Identifiers

Registration numbers

PubChem SID

162049208

PubChem CID

16760285

CAS Number

121268-17-5129318-43-0