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6381-77-7 molecular structure
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sodium (2R)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate

ChemBase ID: 129521
Molecular Formular: C6H7NaO6
Molecular Mass: 198.10595
Monoisotopic Mass: 198.01403223
SMILES and InChIs

SMILES:
[Na+].OC[C@@H](O)[C@H]1OC(=O)C(=C1[O-])O
Canonical SMILES:
OC[C@H]([C@H]1OC(=O)C(=C1[O-])O)O.[Na+]
InChI:
InChI=1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+1/p-1/t2-,5-;/m1./s1
InChIKey:
PPASLZSBLFJQEF-RKJRWTFHSA-M

Cite this record

CBID:129521 http://www.chembase.cn/molecule-129521.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (2R)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate
IUPAC Traditional name
sodium (2R)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate
Synonyms
D-Isoascorbate
Erythorbic acid, sodium salt
E316
Sodium erythorbate
CAS Number
6381-77-7
EC Number
228-973-9
PubChem SID
162223813
PubChem CID
23683938
CHEBI ID
51438
Chemspider ID
16736142
Wikipedia Title
Sodium_erythorbate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3599176  H Acceptors
H Donor LogD (pH = 5.5) -3.082243 
LogD (pH = 7.4) -4.8322015  Log P -1.9135588 
Molar Refractivity 47.5824 cm3 Polarizability 14.099697 Å3
Polar Surface Area 110.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Solubility
16 g/100 mL in water expand Show data source
Apperance
White crystalline solid expand Show data source
Melting Point
168–170 °C expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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