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1329834-28-7 molecular structure
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sodium hydrogen {1-hydroxy-3-[(2H3)methyl(pentyl)amino]-1-phosphonopropyl}phosphonate

ChemBase ID: 171486
Molecular Formular: C9H22NNaO7P2
Molecular Mass: 341.210772
Monoisotopic Mass: 341.07691959
SMILES and InChIs

SMILES:
C(C(P(=O)(O)O)(P(=O)(O)[O-])O)CN(CCCCC)C.[Na+]
Canonical SMILES:
CCCCCN(CCC(P(=O)(O)O)(P(=O)(O)[O-])O)C.[Na+]
InChI:
InChI=1S/C9H23NO7P2.Na/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17;/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17);/q;+1/p-1
InChIKey:
LXLBEOAZMZAZND-UHFFFAOYSA-M

Cite this record

CBID:171486 http://www.chembase.cn/molecule-171486.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium hydrogen {1-hydroxy-3-[(2H3)methyl(pentyl)amino]-1-phosphonopropyl}phosphonate
IUPAC Traditional name
sodium hydrogen 1-hydroxy-3-[(2H3)methyl(pentyl)amino]-1-phosphonopropylphosphonate
Synonyms
[1-Hydroxy-3-(methyl-d3-pentylamino)propylidene]bisphosphnic Acid Sodium Salt
Ibandronic Acid-d3 Sodium SaltSee I120003
CAS Number
1329834-28-7
PubChem SID
164227396
PubChem CID
71749435

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC I120002 external link Add to cart
PubChem 71749435 external link
Data Source Data ID Price
TRC
I120002 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749435 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.6608223  H Acceptors
H Donor LogD (pH = 5.5) -4.5242367 
LogD (pH = 7.4) -4.860867  Log P -2.4814348 
Molar Refractivity 70.041 cm3 Polarizability 28.026436 Å3
Polar Surface Area 141.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Sodium Hydroxide aq expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>208°C (dec.) expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere 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 - I120002 external link
A labelled biphosphonate bone resorption inhibitor.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Muhlbauer, R.C., et al.: J. Bone Miner. Res., 6, 1003 (1991)
  • • Pecherstorfer, M., et al.: J. Clin. Oncol., 14, 268 (1991)
  • • Ravn, P., et al.: Bone, 19, 527 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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