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2240-81-5 molecular structure
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(2R,5S)-oxolane-2,5-dicarboxylic acid

ChemBase ID: 178346
Molecular Formular: C6H8O5
Molecular Mass: 160.12472
Monoisotopic Mass: 160.03717336
SMILES and InChIs

SMILES:
[C@@H]1(CC[C@H](O1)C(=O)O)C(=O)O
Canonical SMILES:
OC(=O)[C@@H]1CC[C@@H](O1)C(=O)O
InChI:
InChI=1S/C6H8O5/c7-5(8)3-1-2-4(11-3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4+
InChIKey:
CWZQRDJXBMLSTF-ZXZARUISSA-N

Cite this record

CBID:178346 http://www.chembase.cn/molecule-178346.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,5S)-oxolane-2,5-dicarboxylic acid
IUPAC Traditional name
(2R,5S)-oxolane-2,5-dicarboxylic acid
Synonyms
2,5-Biscarboxytetrahydrofuran
Tetrahydrofuran-2,5-dicarboxylic Acid
CAS Number
2240-81-5
PubChem SID
164234256
PubChem CID
12667635

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T293525 external link Add to cart
PubChem 12667635 external link
Data Source Data ID Price
TRC
T293525 external link Add to cart Please log in.
Data Source Data ID
PubChem 12667635 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0482492  H Acceptors
H Donor LogD (pH = 5.5) -4.21178 
LogD (pH = 7.4) -6.851064  Log P -0.08977391 
Molar Refractivity 32.2133 cm3 Polarizability 13.068208 Å3
Polar Surface Area 83.83 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
Tan Solid expand Show data source
Melting Point
195-200°C expand Show data source
Storage Condition
Refrigerator 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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