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121268-17-5 molecular structure
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sodium trihydrate hydrogen (4-amino-1-hydroxy-1-phosphonobutyl)phosphonate

ChemBase ID: 72767
Molecular Formular: C4H18NNaO10P2
Molecular Mass: 325.123712
Monoisotopic Mass: 325.03036332
SMILES and InChIs

SMILES:
P(=O)(C(CCCN)(P(=O)(O)[O-])O)(O)O.[Na+].O.O.O
Canonical SMILES:
NCCCC(P(=O)(O)O)(P(=O)(O)[O-])O.O.O.O.[Na+]
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/q;+1;;;/p-1
InChIKey:
DCSBSVSZJRSITC-UHFFFAOYSA-M

Cite this record

CBID:72767 http://www.chembase.cn/molecule-72767.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium trihydrate hydrogen (4-amino-1-hydroxy-1-phosphonobutyl)phosphonate
IUPAC Traditional name
sodium trihydrate alendronate(1-)
Synonyms
4-amino-1-hydroxy-1-phosphonobutyl phosphonic acid, monosodium
MK-217
Alendronate sodium trihydrate
Fosamax
Alendronate sodium
CAS Number
121268-17-5
MDL Number
MFCD01748233
PubChem SID
162037688
24724391
PubChem CID
23681107

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23681107 external link

CALCULATED PROPERTIES

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 cm3 Polarizability 19.072546 Å3
Polar Surface Area 164.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
water, double-distilled: soluble10 mg/mL expand Show data source
Apperance
white powder expand Show data source
Storage Condition
-20°C expand Show data source
RTECS
SZ6523500 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97% (NMR) expand Show data source
Salt Data
Sodium expand Show data source
Empirical Formula (Hill Notation)
C4H12NaNO7P2 · 3 H2O expand Show data source

DETAILS

DETAILS

Selleck Chemicals Selleck Chemicals Sigma Aldrich Sigma Aldrich
Selleck Chemicals - S1624 external link
Research Area: Metabolic Disease, Endocrinology
Biological Activity:
Alendronate (Fosamax) is a farnesyl diphosphate synthase inhibitor with IC50 of 460 nM. It is a nitrogen-containing bisphosphate that acts as a robust inhibitor of bone resorption and induces apoptosis in osteoclasts. [1] It causes disruption of the ruffled border and actin cytoskeleton of osteoclasts and induces in vitro apoptosis of osteoclasts and macrophages by inhibiting farnesyl diphosphate synthase (IC50 = 460 nM). [2] It efficiently chelates metal ions and functions as a broad-spectrum MMP inhibitor (IC50 ~ 40 - 70 µM). And it also displays antimetastatic, anti-invasive and cell-adhesion-promoting properties (IC50 ~ 1 pM, in vitro invasion of prostate cancer cells).
Sigma Aldrich - A4978 external link
Frequently Asked Questions
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Biochem/physiol Actions
Alendronate sodium trihydrate is a bone resorption inhibitor; farnesyl diphosphate synthase inhibitor (IC50 = 460 nM); CD45 protein tyrosine phosphatase inhibitor.
Application
Alendronate sodium trihydrate is a bone resorption inhibitor, farnesyl diphosphate synthase inhibitor and CD45 protein tyrosine phosphatase inhibitor.

REFERENCES

REFERENCES

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  • • Jackson NM et al. Drug Metab Dispos. 2008 Oct; 36
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PATENTS

PATENTS

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INTERNET

INTERNET

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