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14984-39-5 molecular structure
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sodium (2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

ChemBase ID: 156488
Molecular Formular: C6H9NaO7
Molecular Mass: 216.12123
Monoisotopic Mass: 216.02459691
SMILES and InChIs

SMILES:
[C@@H]1([C@H]([C@H](OC([C@@H]1O)O)C(=O)[O-])O)O.[Na+]
Canonical SMILES:
OC1O[C@H](C(=O)[O-])[C@@H]([C@@H]([C@H]1O)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/t1-,2+,3+,4-,6?;/m0./s1
InChIKey:
MSXHSNHNTORCAW-KSSASCOMSA-M

Cite this record

CBID:156488 http://www.chembase.cn/molecule-156488.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
IUPAC Traditional name
sodium (2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
Synonyms
D-Galacturonic acid sodium salt
D-半乳糖醛酸 钠盐
CAS Number
14984-39-5
MDL Number
MFCD06201013
PubChem SID
24886627
162250626
24885114
PubChem CID
23693089

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23693089 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

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]/D +36.5±2°, 5 hr, c = 10 in H2O expand Show data source
[α]/D +36.5±2°, 5 hr, c = 10% in H2O expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (T) expand Show data source
Empirical Formula (Hill Notation)
C6H9NaO7 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 73960 external link
Packaging
5, 25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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