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89987-06-4(freeacid) molecular structure
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disodium hydrate hydrogen {[(4-chlorophenyl)sulfanyl](hydrogen phosphonato)methyl}phosphonate

ChemBase ID: 154711
Molecular Formular: C7H9ClNa2O7P2S
Molecular Mass: 380.587222
Monoisotopic Mass: 379.90281313
SMILES and InChIs

SMILES:
c1cc(ccc1SC(P(=O)(O)[O-])P(=O)(O)[O-])Cl.O.[Na+].[Na+]
Canonical SMILES:
Clc1ccc(cc1)SC(P(=O)(O)[O-])P(=O)(O)[O-].O.[Na+].[Na+]
InChI:
InChI=1S/C7H9ClO6P2S.2Na.H2O/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14;;;/h1-4,7H,(H2,9,10,11)(H2,12,13,14);;;1H2/q;2*+1;/p-2
InChIKey:
SZVJRJRMQCKFON-UHFFFAOYSA-L

Cite this record

CBID:154711 http://www.chembase.cn/molecule-154711.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium hydrate hydrogen {[(4-chlorophenyl)sulfanyl](hydrogen phosphonato)methyl}phosphonate
IUPAC Traditional name
disodium hydrate hydrogen [(4-chlorophenyl)sulfanyl](hydrogen phosphonato)methylphosphonate
Synonyms
Skelid
Tiludronic acid disodium
[[(4-Chlorophenyl)thio]methylene]bisphosphonic acid disodium salt hydrate
Tiludronate disodium salt hydrate
CAS Number
89987-06-4(freeacid)
MDL Number
MFCD16872037
PubChem SID
162248849
PubChem CID
71311949

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
T4580 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311949 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.0278608  H Acceptors
H Donor LogD (pH = 5.5) -3.2755527 
LogD (pH = 7.4) -3.4726906  Log P 1.3220819 
Molar Refractivity 62.8637 cm3 Polarizability 25.631977 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
DMSO: ≥10 mg/mL expand Show data source
Apperance
white to off-white powder expand Show data source
Storage Condition
desiccated expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
room temp expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C7H7ClNa2O6P2S · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T4580 external link
Biochem/physiol Actions
Tiludronate is a bisphosphonate bone resorption inhibitor. Tiludronate inhibits protein-tyrosine-phosphatase, leading to detachment of osteoclasts from the bone surface. It also inhibits the osteoclastic proton pump and is used to treat Paget′s disease.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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