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9005-38-3 molecular structure
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sodium 3,4,5,6-tetrahydroxyoxane-2-carboxylate

ChemBase ID: 111237
Molecular Formular: C6H9NaO7
Molecular Mass: 216.12123
Monoisotopic Mass: 216.02459691
SMILES and InChIs

SMILES:
[Na+].OC1OC(C(O)C(O)C1O)C(=O)[O-]
Canonical SMILES:
OC1OC(C(=O)[O-])C(C(C1O)O)O.[Na+]
InChI:
InChI=1S/C6H10O7.Na/c7-1-2(8)4(5(10)11)13-6(12)3(1)9;/h1-4,6-9,12H,(H,10,11);/q;+1/p-1
InChIKey:
MSXHSNHNTORCAW-UHFFFAOYSA-M

Cite this record

CBID:111237 http://www.chembase.cn/molecule-111237.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 3,4,5,6-tetrahydroxyoxane-2-carboxylate
IUPAC Traditional name
potassium 3,4,5,6-tetrahydroxyoxane-2-carboxylate
Synonyms
SODIUM ALGINATE
CAS Number
9005-38-3
PubChem SID
162103050
PubChem CID
5102882

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05218295 external link Add to cart Please log in.
Data Source Data ID
PubChem 5102882 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.207791  H Acceptors
H Donor LogD (pH = 5.5) -4.8822365 
LogD (pH = 7.4) -6.0563807  Log P -2.6122646 
Molar Refractivity 46.6279 cm3 Polarizability 15.090313 Å3
Polar Surface Area 130.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
AZ5820000 expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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