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165800-07-7 molecular structure
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disodium hydrogen [1-hydrogen phosphonato-1-hydroxy-2-(1H-imidazol-1-yl)ethyl]phosphonate

ChemBase ID: 179655
Molecular Formular: C5H8N2Na2O7P2
Molecular Mass: 316.053282
Monoisotopic Mass: 315.96021243
SMILES and InChIs

SMILES:
C(P(=O)(O)[O-])(P(=O)(O)[O-])(O)Cn1ccnc1.[Na+].[Na+]
Canonical SMILES:
[O-]P(=O)(C(P(=O)(O)[O-])(Cn1cncc1)O)O.[Na+].[Na+]
InChI:
InChI=1S/C5H10N2O7P2.2Na/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7;;/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14);;/q;2*+1/p-2
InChIKey:
OPQQEYHAVUNQNA-UHFFFAOYSA-L

Cite this record

CBID:179655 http://www.chembase.cn/molecule-179655.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium hydrogen [1-hydrogen phosphonato-1-hydroxy-2-(1H-imidazol-1-yl)ethyl]phosphonate
IUPAC Traditional name
disodium hydrogen 1-hydrogen phosphonato-1-hydroxy-2-(imidazol-1-yl)ethylphosphonate
Synonyms
Zoledronate Disodium, CGP-42446A
Zoledronic Acid, Disodium Salt, Tetrahydrate
CAS Number
165800-07-7
PubChem SID
164235565
PubChem CID
6099949

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC Z623500 external link Add to cart
PubChem 6099949 external link
Data Source Data ID Price
TRC
Z623500 external link Add to cart Please log in.
Data Source Data ID
PubChem 6099949 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.657037  H Acceptors
H Donor LogD (pH = 5.5) -6.738777 
LogD (pH = 7.4) -7.38905  Log P -3.8511086 
Molar Refractivity 49.9143 cm3 Polarizability 20.236345 Å3
Polar Surface Area 158.77 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
>265°C (dec.) expand Show data source
Storage Condition
Refrigerator 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 - Z623500 external link
A biphosphonate bone resorption inhibitor.

REFERENCES

REFERENCES

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  • • Green, J.R., et al.: J. Bone Min. Res., 9, 745 (1994)
  • • Risser, F., et al.: J. Pharm. Biomed. Anal., 15, 1877 (1994)
  • • Body, J.J., Cancer, 80, 1699 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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