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disodium (3-amino-1-hydroxy-1-phosphonopropyl)phosphonate
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ChemBase ID:
294686
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Molecular Formular:
C3H9NNa2O7P2
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Molecular Mass:
279.033122
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Monoisotopic Mass:
278.96496346
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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
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Cite this record
CBID:294686 http://www.chembase.cn/molecule-294686.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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disodium (3-amino-1-hydroxy-1-phosphonopropyl)phosphonate
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IUPAC Traditional name
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disodium 3-amino-1-hydroxy-1-phosphonopropylphosphonate
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Synonyms
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Sodium (3-amino-1-hydroxy-1-phosphonopropyl)phosphonate
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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0.6686214
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H Acceptors
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8
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H Donor
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4
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LogD (pH = 5.5)
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-6.57873
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LogD (pH = 7.4)
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-6.9151487
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Log P
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-4.536483
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Molar Refractivity
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40.3754 cm3
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Polarizability
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17.1839 Å3
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Polar Surface Area
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166.97 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Purity
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95+%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent