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72656-08-7 molecular structure
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(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoic acid hydrate

ChemBase ID: 179607
Molecular Formular: C5H12O7
Molecular Mass: 184.14458
Monoisotopic Mass: 184.05830272
SMILES and InChIs

SMILES:
OC[C@H]([C@@H]([C@@H](O)C(=O)O)O)O.O
Canonical SMILES:
OC[C@H]([C@@H]([C@H](C(=O)O)O)O)O.O
InChI:
InChI=1S/C5H10O6.H2O/c6-1-2(7)3(8)4(9)5(10)11;/h2-4,6-9H,1H2,(H,10,11);1H2/t2-,3+,4-;/m1./s1
InChIKey:
RCPZUAKQBMDQQP-HAYYNCRMSA-N

Cite this record

CBID:179607 http://www.chembase.cn/molecule-179607.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoic acid hydrate
IUPAC Traditional name
xylonic acid hydrate
Synonyms
Calcium D-Xylonate Hydrate
D-Xylonic Acid Calcium Salt Hydrate
CAS Number
72656-08-7
PubChem SID
164235517
PubChem CID
71753004

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC X750000 external link Add to cart
PubChem 71753004 external link
Data Source Data ID Price
TRC
X750000 external link Add to cart Please log in.
Data Source Data ID
PubChem 71753004 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3931398  H Acceptors
H Donor LogD (pH = 5.5) -4.873542 
LogD (pH = 7.4) -6.1840506  Log P -2.7794094 
Molar Refractivity 32.3085 cm3 Polarizability 13.306913 Å3
Polar Surface Area 118.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
>120°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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