Methyl 3-hydroxy-5-methyl-2-thiophenecarboxylate - ≥95% , CAS No.5556-22-9

CAS: 5556-22-9 Cat. No.: M193911 Molecular Weight: 172.20 EC Number: 833-072-4

GRADE & PURITY ≥95%

Synonyms

F0815-0001 | FS-3091 | DS-0993 | MFCD01859968 | methyl 3-hydroxy-5-methylthiophene-2-carboxylate | Z57105141 | 2-Thiophenecarboxylic acid, 3-hydroxy-5-methyl-, methyl ester | DTXSID60343167 | J-522176 | AKOS000267120 | SCHEMBL7670938 | 3-hydroxy-5-methylt

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

F0815-0001 | FS-3091 | DS-0993 | MFCD01859968 | methyl 3-hydroxy-5-methylthiophene-2-carboxylate | Z57105141 | 2-Thiophenecarboxylic acid, 3-hydroxy-5-methyl-, methyl ester | DTXSID60343167 | J-522176 | AKOS000267120 | SCHEMBL7670938 | 3-hydroxy-5-methylt

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(S1)C(=O)OC)O
• IUPAC Name: methyl 3-hydroxy-5-methylthiophene-2-carboxylate
• InChIKey: PLTCMJBEOCSRII-UHFFFAOYSA-N
• INCHI: 1S/C7H8O3S/c1-4-3-5(8)6(11-4)7(9)10-2/h3,8H,1-2H3
• Isomeric SMILES: CC1=CC(=C(S1)C(=O)OC)O
• Molecular Weight: 172.20
• Reaxy-Rn: 128286
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=128286&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass Thiophene carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxylic acids and derivatives
• Alternative Parents: 2,3,5-trisubstituted thiophenes Vinylogous acids Methyl esters Heteroaromatic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,3,5-trisubstituted thiophene - Thiophene carboxylic acid or derivatives - Heteroaromatic compound - Vinylogous acid - Methyl ester - Carboxylic acid ester - 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 and derivatives. These are compounds containing a thiophene ring which bears a carboxylic acid group (or a salt/ester thereof).
• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 172.200 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 172.019 Da
• Monoisotopic Mass: 172.019 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 160.000
• 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