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919355-29-6 molecular structure
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dimethyl [1-(dimethoxyphosphoryl)-1-hydroxy-2-(pyridin-3-yl)ethyl]phosphonate

ChemBase ID: 178480
Molecular Formular: C11H19NO7P2
Molecular Mass: 339.218582
Monoisotopic Mass: 339.06367521
SMILES and InChIs

SMILES:
n1cccc(c1)CC(O)(P(=O)(OC)OC)P(=O)(OC)OC
Canonical SMILES:
COP(=O)(C(P(=O)(OC)OC)(Cc1cccnc1)O)OC
InChI:
InChI=1S/C11H19NO7P2/c1-16-20(14,17-2)11(13,21(15,18-3)19-4)8-10-6-5-7-12-9-10/h5-7,9,13H,8H2,1-4H3
InChIKey:
AXCRKMZJULTTJV-UHFFFAOYSA-N

Cite this record

CBID:178480 http://www.chembase.cn/molecule-178480.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dimethyl [1-(dimethoxyphosphoryl)-1-hydroxy-2-(pyridin-3-yl)ethyl]phosphonate
IUPAC Traditional name
dimethyl 1-(dimethoxyphosphoryl)-1-hydroxy-2-(pyridin-3-yl)ethylphosphonate
Synonyms
P,P'-[1-Hydroxy-2-(3-pyridinyl)ethylidene]bis-phosphonic Acid P,P,P',P'-Tetramethyl Ester
Tetramethyl Risedronate
CAS Number
919355-29-6
PubChem SID
164234390
PubChem CID
29987402

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC T305300 external link Add to cart
PubChem 29987402 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 29987402 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.464949  H Acceptors
H Donor LogD (pH = 5.5) 0.3097677 
LogD (pH = 7.4) 0.39233014  Log P 0.39729738 
Molar Refractivity 75.0539 cm3 Polarizability 30.69329 Å3
Polar Surface Area 104.18 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T305300 external link
A Residronic acid derivative. A bisphosphonate as therapeutic agent.

REFERENCES

REFERENCES

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  • • Sparidans, R., et al.: J. Pharm. Sci., 21, 1 (1999)
  • • Metwally, M., et al.: J. Pharm. Sci., 16, 14 (1999)
  • • Green, J., et al.: Oncologist, 9, 3(1999)
  • • Kanakis, I., et al.: Curr. Pharmaceut. Anal., 1, 225 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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