Home > Compound List > Compound details
138926-19-9 molecular structure
click picture or here to close

sodium hydrate hydrogen {1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl}phosphonate

ChemBase ID: 171485
Molecular Formular: C9H24NNaO8P2
Molecular Mass: 359.226052
Monoisotopic Mass: 359.08748427
SMILES and InChIs

SMILES:
CCCCCN(CCC(P(=O)(O)[O-])(O)P(=O)(O)O)C.O.[Na+]
Canonical SMILES:
CCCCCN(CCC(P(=O)(O)O)(P(=O)(O)[O-])O)C.O.[Na+]
InChI:
InChI=1S/C9H23NO7P2.Na.H2O/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);;1H2/q;+1;/p-1
InChIKey:
VBDRTGFACFYFCT-UHFFFAOYSA-M

Cite this record

CBID:171485 http://www.chembase.cn/molecule-171485.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium hydrate hydrogen {1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl}phosphonate
IUPAC Traditional name
sodium hydrate hydrogen 1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropylphosphonate
Synonyms
Ibandronate Sodium Monohydrate
BM-21.0955
Bondronat
Boniva
Bonviva
Sodium Trihydrogen (1-Hydroxy-3-(methylpenthylamino)propylidene)diphosphonate Monohydrate
Ibandronate Sodium Monohydrate
sodium hydrate hydrogen {1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl}phosphonate
CAS Number
138926-19-9
MDL Number
MFCD00912167
PubChem SID
164227395
PubChem CID
23663991

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23663991 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.6608223  H Acceptors
H Donor LogD (pH = 5.5) -4.524289 
LogD (pH = 7.4) -4.8642755  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
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
175-177°C expand Show data source
Hydrophobicity(logP)
-3.627 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I120001 external link
Inhibits bone resorption as a sodium salt and complexed with technetium Tc 99m for bone imaging. The monophosphonates are not active. Biphosphonates are used in disorders affecting the skeleton such as asteoporosis, metastatic disease, and Paget’s disease

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)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle