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143468-96-6 molecular structure
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3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid

ChemBase ID: 178530
Molecular Formular: C10H12O4S
Molecular Mass: 228.26488
Monoisotopic Mass: 228.04562986
SMILES and InChIs

SMILES:
c1cc(sc1)CC(C(=O)OCC)C(=O)O
Canonical SMILES:
CCOC(=O)C(C(=O)O)Cc1cccs1
InChI:
InChI=1S/C10H12O4S/c1-2-14-10(13)8(9(11)12)6-7-4-3-5-15-7/h3-5,8H,2,6H2,1H3,(H,11,12)
InChIKey:
PMJNEQWWZRSFCE-UHFFFAOYSA-N

Cite this record

CBID:178530 http://www.chembase.cn/molecule-178530.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid
IUPAC Traditional name
3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid
Synonyms
(2-Thienylmethyl)propanedioic acid monoethyl ester
2-(Ethoxycarbonyl)-3-(thien-2-yl)propanoic acid
Ethyl 2-carboxy-3-(2-thienyl)propionate
2-(2-Thienylmethyl)propanedioic Acid 1-Ethyl Ester
CAS Number
143468-96-6
PubChem SID
164234440
PubChem CID
14952883

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T344345 external link Add to cart
PubChem 14952883 external link
Data Source Data ID Price
TRC
T344345 external link Add to cart Please log in.
Data Source Data ID
PubChem 14952883 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.452373  H Acceptors
H Donor LogD (pH = 5.5) 1.1223551 
LogD (pH = 7.4) -0.64126194  Log P 2.205825 
Molar Refractivity 54.8199 cm3 Polarizability 21.422434 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T344345 external link
2-(2-Thienylmethyl)propanedioic Acid 1-Ethyl Ester is used in the preparatiom of angiotensin II receptor antagonists.

REFERENCES

REFERENCES

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  • • Aaberg, O. et al.: J. Lab. Comp. Radiopharm., 52, 295 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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