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57248-88-1 molecular structure
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disodium (3-amino-1-hydroxy-1-phosphonopropyl)phosphonate

ChemBase ID: 294686
Molecular Formular: C3H9NNa2O7P2
Molecular Mass: 279.033122
Monoisotopic Mass: 278.96496346
SMILES and InChIs

SMILES:
[O-]P(=O)(C(P(=O)(O)O)(O)CCN)[O-].[Na+].[Na+]
Canonical SMILES:
NCCC(P(=O)(O)O)(P(=O)([O-])[O-])O.[Na+].[Na+]
InChI:
InChI=1S/C3H11NO7P2.2Na/c4-2-1-3(5,12(6,7)8)13(9,10)11;;/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11);;/q;2*+1/p-2
InChIKey:
CEYUIFJWVHOCPP-UHFFFAOYSA-L

Cite this record

CBID:294686 http://www.chembase.cn/molecule-294686.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium (3-amino-1-hydroxy-1-phosphonopropyl)phosphonate
IUPAC Traditional name
disodium 3-amino-1-hydroxy-1-phosphonopropylphosphonate
Synonyms
Sodium (3-amino-1-hydroxy-1-phosphonopropyl)phosphonate
CAS Number
57248-88-1
MDL Number
MFCD11045314
PubChem SID
180680217
PubChem CID
44181920

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD83679 Please log in.
Data Source Data ID
PubChem 44181920 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.6686214  H Acceptors
H Donor LogD (pH = 5.5) -6.57873 
LogD (pH = 7.4) -6.9151487  Log P -4.536483 
Molar Refractivity 40.3754 cm3 Polarizability 17.1839 Å3
Polar Surface Area 166.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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