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22560-50-5 molecular structure
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disodium methane hydrate hydrogen [dichloro(hydrogen phosphonato)methyl]phosphonate

ChemBase ID: 164862
Molecular Formular: C2H8Cl2Na2O7P2
Molecular Mass: 322.913782
Monoisotopic Mass: 321.89176978
SMILES and InChIs

SMILES:
C(P(=O)(O)[O-])(P(=O)(O)[O-])(Cl)Cl.C.O.[Na+].[Na+]
Canonical SMILES:
ClC(P(=O)(O)[O-])(P(=O)(O)[O-])Cl.C.O.[Na+].[Na+]
InChI:
InChI=1S/CH4Cl2O6P2.CH4.2Na.H2O/c2-1(3,10(4,5)6)11(7,8)9;;;;/h(H2,4,5,6)(H2,7,8,9);1H4;;;1H2/q;;2*+1;/p-2
InChIKey:
CFJNLCYGSXCLIF-UHFFFAOYSA-L

Cite this record

CBID:164862 http://www.chembase.cn/molecule-164862.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium methane hydrate hydrogen [dichloro(hydrogen phosphonato)methyl]phosphonate
IUPAC Traditional name
disodium methane hydrate clondronate(2-)
Synonyms
(Dichloromethylene)bisphosphonic Acid Disodium Salt Tetrahydrate
Clodronate Disodium
Bonefos
Clasteon
Clastoban
Difosfonal
Loron
Clodronic Acid, Disodium Salt, Hydrate
CAS Number
22560-50-5
PubChem SID
162258996
PubChem CID
71314922

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C586875 external link Add to cart
PubChem 71314922 external link
Data Source Data ID Price
TRC
C586875 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314922 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.6193091  H Acceptors
H Donor LogD (pH = 5.5) -4.6775103 
LogD (pH = 7.4) -5.0347495  Log P -0.06669456 
Molar Refractivity 35.9702 cm3 Polarizability 15.417845 Å3
Polar Surface Area 120.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>330°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C586875 external link
A bisphosphonate antiresorptive agent; bone resorption inhibitor.

REFERENCES

REFERENCES

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  • • Plosker, G.L., et al.: Drugs, 47, 945 (1994)
  • • Diel, I.J., et al.: N. Engl. J. Med., 339, 357 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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