Methyl 1-methyl-2-mercapto-1H-imidazole-5-carboxylate - ≥98% , CAS No.68892-07-9

CAS: 68892-07-9 Cat. No.: M186033 Molecular Weight: 172.21

GRADE & PURITY ≥98%

Synonyms

FT-0628459 | Methyl 2,3-dihydro-3-methyl-2-thioxo-1H-imidazole-4-carboxylate | Z1201619772 | 2-Mercapto-1-methylimidazole-5-carboxylic acid methyl ester | Methyl 2-mercapto-1-methyl-1H-imidazole-5-carboxylate | 1H-Imidazole-4-carboxylic acid, 2,3-dihydro-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

FT-0628459 | Methyl 2, 3-dihydro-3-methyl-2-thioxo-1H-imidazole-4-carboxylate | Z1201619772 | 2-Mercapto-1-methylimidazole-5-carboxylic acid methyl ester | Methyl 2-mercapto-1-methyl-1H-imidazole-5-carboxylate | 1H-Imidazole-4-carboxylic acid, 2, 3-dihydro-

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN1C(=CNC1=S)C(=O)OC
• IUPAC Name: methyl 3-methyl-2-sulfanylidene-1H-imidazole-4-carboxylate
• InChIKey: MXRBCICJILKUCS-UHFFFAOYSA-N
• INCHI: 1S/C6H8N2O2S/c1-8-4(5(9)10-2)3-7-6(8)11/h3H,1-2H3,(H,7,11)
• Isomeric SMILES: CN1C(=CNC1=S)C(=O)OC
• Molecular Weight: 172.21
• Reaxy-Rn: 144391
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=144391&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Carbonylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Carbonylimidazoles
• Alternative Parents: N-substituted imidazoles Imidazolethiones Vinylogous amides Methyl esters Heteroaromatic compounds Thioureas Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Imidazole-4-carbonyl group - Imidazole-2-thione - N-substituted imidazole - Heteroaromatic compound - Methyl ester - Vinylogous amide - Carboxylic acid ester - Thiourea - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as carbonylimidazoles. These are substituted imidazoles in which the imidazole ring bears a carbonyl 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Air sensitive
• Molecular Weight: 172.210 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 172.031 Da
• Monoisotopic Mass: 172.031 Da
• Topological Polar Surface Area: 73.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 237.000
• 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