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63597-98-8 molecular structure
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2-[(2R)-5-oxooxolan-2-yl]acetic acid

ChemBase ID: 796768
Molecular Formular: C6H8O4
Molecular Mass: 144.12532
Monoisotopic Mass: 144.04225874
SMILES and InChIs

SMILES:
C(C(=O)O)[C@@H]1OC(=O)CC1
Canonical SMILES:
OC(=O)C[C@H]1CCC(=O)O1
InChI:
InChI=1S/C6H8O4/c7-5(8)3-4-1-2-6(9)10-4/h4H,1-3H2,(H,7,8)/t4-/m1/s1
InChIKey:
BWEICTHJUIJQPH-SCSAIBSYSA-N

Cite this record

CBID:796768 http://www.chembase.cn/molecule-796768.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2R)-5-oxooxolan-2-yl]acetic acid
IUPAC Traditional name
[(2R)-5-oxooxolan-2-yl]acetic acid
Synonyms
(R)-2-(5-Oxotetrahydrofuran-2-yl)acetic acid
CAS Number
63597-98-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O4260 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O4260 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9427357  H Acceptors
H Donor LogD (pH = 5.5) -1.6402177 
LogD (pH = 7.4) -3.2666743  Log P -0.07568558 
Molar Refractivity 30.7623 cm3 Polarizability 12.508056 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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