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3-(Benzyloxy)-2-thiophenecarboxylic acid , CAS No.186588-88-5
Basic Description
Synonyms
3-(benzyloxy)-2-thiophenecarboxylic acid | 186588-88-5 | 3-(benzyloxy)thiophene-2-carboxylic acid | 3-phenylmethoxythiophene-2-carboxylic acid | Bionet2_000036 | Oprea1_481617 | MLS000755460 | SCHEMBL4096759 | CHEMBL1488692 | DTXSID90377596 | HUEDDFOWAJIHBA-UHFFFAOYSA-N | HMS1
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Thiophenes
Subclass
Thiophene carboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Thiophene carboxylic acids
Alternative Parents
Alkyl aryl ethers Benzene and substituted derivatives Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Thiophene carboxylic acid - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as thiophene carboxylic acids. These are compounds containing a thiophene ring which bears a carboxylic acid group.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
3-phenylmethoxythiophene-2-carboxylic acid
INCHI
InChI=1S/C12H10O3S/c13-12(14)11-10(6-7-16-11)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,13,14)
InChIKey
HUEDDFOWAJIHBA-UHFFFAOYSA-N
Smiles
C1=CC=C(C=C1)COC2=C(SC=C2)C(=O)O
Isomeric SMILES
C1=CC=C(C=C1)COC2=C(SC=C2)C(=O)O
Molecular Weight
234.27
Reaxy-Rn
8392689
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8392689&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
234.270 g/mol
XLogP3
2.900
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
234.035 Da
Monoisotopic Mass
234.035 Da
Topological Polar Surface Area
74.800 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
238.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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