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57409-51-5 molecular structure
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methyl 2,4-dioxo-4-(thiophen-2-yl)butanoate

ChemBase ID: 38069
Molecular Formular: C9H8O4S
Molecular Mass: 212.22242
Monoisotopic Mass: 212.01432974
SMILES and InChIs

SMILES:
c1(C(=O)CC(=O)C(=O)OC)sccc1
Canonical SMILES:
COC(=O)C(=O)CC(=O)c1cccs1
InChI:
InChI=1S/C9H8O4S/c1-13-9(12)7(11)5-6(10)8-3-2-4-14-8/h2-4H,5H2,1H3
InChIKey:
NBLQZHPVSHJRML-UHFFFAOYSA-N

Cite this record

CBID:38069 http://www.chembase.cn/molecule-38069.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2,4-dioxo-4-(thiophen-2-yl)butanoate
IUPAC Traditional name
methyl 2,4-dioxo-4-(thiophen-2-yl)butanoate
Synonyms
Methyl 2,4-dioxo-4-(2-thienyl)butanoate
methyl 2,4-dioxo-4-thien-2-ylbutanoate
methyl 2,4-dioxo-4-(thiophen-2-yl)butanoate
2,4-Dioxo-4-thiophen-2-yl-butyric acid methyl ester
Methyl 2,4-dioxo-4-(thien-2-yl)butanoate
CAS Number
57409-51-5
MDL Number
MFCD01249731
PubChem SID
161001376
PubChem CID
2771673

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.485219  H Acceptors
H Donor LogD (pH = 5.5) 2.0040014 
LogD (pH = 7.4) 1.9701729  Log P 2.0044503 
Molar Refractivity 49.8099 cm3 Polarizability 19.235382 Å3
Polar Surface Area 60.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
0.225 expand Show data source
Hydrophobicity(logP)
1.075 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Flammable expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
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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