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5743-28-2 molecular structure
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(5R)-5-[(1R)-2-({[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl]-2-hydroxyethoxy]calcio}oxy)-1-hydroxyethyl]-3,4-dihydroxy-2,5-dihydrofuran-2-one hydrate

ChemBase ID: 132653
Molecular Formular: C12H16CaO13
Molecular Mass: 408.32564
Monoisotopic Mass: 408.02168155
SMILES and InChIs

SMILES:
C([C@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O[Ca]OC[C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O.O
Canonical SMILES:
O[C@H]([C@H]1OC(=O)C(=C1O)O)CO[Ca]OC[C@H]([C@H]1OC(=O)C(=C1O)O)O.O
InChI:
InChI=1S/2C6H7O6.Ca.H2O/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;;/h2*2,5,8-10H,1H2;;1H2/q2*-1;+2;/t2-,5+;2-,5-;;/m01../s1
InChIKey:
XWUREMWZXUOKEU-MZMOOYPNSA-N

Cite this record

CBID:132653 http://www.chembase.cn/molecule-132653.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5R)-5-[(1R)-2-({[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl]-2-hydroxyethoxy]calcio}oxy)-1-hydroxyethyl]-3,4-dihydroxy-2,5-dihydrofuran-2-one hydrate
IUPAC Traditional name
(5R)-5-[(1R)-2-({[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]calcio}oxy)-1-hydroxyethyl]-3,4-dihydroxy-5H-furan-2-one hydrate
Synonyms
Hemicalcium L-ascorbate hydrate
CAS Number
5743-28-2
EC Number
227-261-5
MDL Number
MFCD00082341
PubChem SID
162226930
PubChem CID
71308587

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A7756 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308587 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7502332  H Acceptors 10 
H Donor LogD (pH = 5.5) -6.5893755 
LogD (pH = 7.4) -10.032918  Log P -3.6666 
Molar Refractivity 71.6354 cm3 Polarizability 30.92577 Å3
Polar Surface Area 192.44 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Apperance
white to slightly yellow crystalline expand Show data source
Flash Point
300 °C expand Show data source
572 °F expand Show data source
German water hazard class
1 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A7756 external link
Caution
May darken in storage.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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