Methyl 5-(Hydroxymethyl)-1H-imidazole-4-carboxylate - ≥98% , CAS No.82032-43-7

CAS: 82032-43-7 Cat. No.: M158538 Molecular Weight: 156.14

GRADE & PURITY ≥98%

Synonyms

DTXSID00332777 | MFCD00191520 | AS-68766 | Methyl 5-(hydroxymethyl)-1H-imidazole-4-carboxylate, AldrichCPR | BP-10750 | methyl 5-hydroxymethyl-1H-imidazole-4-carboxylate | AKOS006229385 | Methyl 5-hydroxymethyl-4-imidazolecarboxylate | FT-0716177 | 5-Hydr

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID00332777 | MFCD00191520 | AS-68766 | Methyl 5-(hydroxymethyl)-1H-imidazole-4-carboxylate, AldrichCPR | BP-10750 | methyl 5-hydroxymethyl-1H-imidazole-4-carboxylate | AKOS006229385 | Methyl 5-hydroxymethyl-4-imidazolecarboxylate | FT-0716177 | 5-Hydr

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488189917
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189917
• Canonical Smiles: COC(=O)C1=C(NC=N1)CO
• IUPAC Name: methyl 5-(hydroxymethyl)-1H-imidazole-4-carboxylate
• InChIKey: RRNBWPNDHRAYBV-UHFFFAOYSA-N
• INCHI: 1S/C6H8N2O3/c1-11-6(10)5-4(2-9)7-3-8-5/h3,9H,2H2,1H3,(H,7,8)
• Isomeric SMILES: COC(=O)C1=C(NC=N1)CO
• Molecular Weight: 156.14
• Reaxy-Rn: 5506209
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5506209&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: Vinylogous amides Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Imidazole-4-carbonyl group - Methyl ester - Vinylogous amide - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Organic nitrogen 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

• Melt Point(°C): 173 °C
• Molecular Weight: 156.140 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 156.053 Da
• Monoisotopic Mass: 156.053 Da
• Topological Polar Surface Area: 75.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 151.000
• 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