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15504-41-3 molecular structure
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2-oxo-3-(thiophen-2-yl)propanoic acid

ChemBase ID: 113739
Molecular Formular: C7H6O3S
Molecular Mass: 170.18574
Monoisotopic Mass: 170.00376505
SMILES and InChIs

SMILES:
C(=O)(C(=O)O)Cc1sccc1
Canonical SMILES:
OC(=O)C(=O)Cc1cccs1
InChI:
InChI=1S/C7H6O3S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3H,4H2,(H,9,10)
InChIKey:
DFEKJNVSDUKUIR-UHFFFAOYSA-N

Cite this record

CBID:113739 http://www.chembase.cn/molecule-113739.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-3-(thiophen-2-yl)propanoic acid
IUPAC Traditional name
2-oxo-3-(thiophen-2-yl)propanoic acid
Synonyms
2-oxo-3-thien-2-ylpropanoic acid
2-oxo-3-(2-thienyl)propanoic acid
CAS Number
15504-41-3
MDL Number
MFCD04971657
PubChem SID
162099261
PubChem CID
2049780

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2049780 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.893768  H Acceptors
H Donor LogD (pH = 5.5) -0.7453164 
LogD (pH = 7.4) -1.672836  Log P 1.8130951 
Molar Refractivity 39.6015 cm3 Polarizability 15.21379 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
163 - 165°C expand Show data source
Partition Coefficient
0.4 expand Show data source
Hydrophobicity(logP)
0.545 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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