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61564-98-5 molecular structure
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5,6-dihydro-1,4-dioxine-2-carboxylic acid

ChemBase ID: 114858
Molecular Formular: C5H6O4
Molecular Mass: 130.09874
Monoisotopic Mass: 130.02660867
SMILES and InChIs

SMILES:
C1(=COCCO1)C(=O)O
Canonical SMILES:
OC(=O)C1=COCCO1
InChI:
InChI=1S/C5H6O4/c6-5(7)4-3-8-1-2-9-4/h3H,1-2H2,(H,6,7)
InChIKey:
ZZHGJPGNSHXDJV-UHFFFAOYSA-N

Cite this record

CBID:114858 http://www.chembase.cn/molecule-114858.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6-dihydro-1,4-dioxine-2-carboxylic acid
IUPAC Traditional name
5,6-dihydro-1,4-dioxine-2-carboxylic acid
Synonyms
5,6-Dihydro-[1,4]dioxine-2-carboxylic acid
CAS Number
61564-98-5
MDL Number
MFCD00181678
PubChem SID
162099828
PubChem CID
4657579

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7131755  H Acceptors
H Donor LogD (pH = 5.5) -2.3115256 
LogD (pH = 7.4) -3.8235505  Log P -0.52199304 
Molar Refractivity 28.7699 cm3 Polarizability 11.043812 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
164 - 166°C expand Show data source
Partition Coefficient
-0.38 expand Show data source
Hydrophobicity(logP)
-0.39 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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