5-Methyl-1H-imidazol-2-amine oxalate - ≥95% , CAS No.1187927-68-9

CAS: 1187927-68-9 Cat. No.: M1349111 Molecular Weight: 187.16 PubChem CID: 53445976

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CN=C(N1)N.C(=O)(C(=O)O)O
• IUPAC Name: 5-methyl-1H-imidazol-2-amine;oxalic acid
• InChIKey: MTVXRVZNQWFHAH-UHFFFAOYSA-N
• INCHI: 1S/C4H7N3.C2H2O4/c1-3-2-6-4(5)7-3;3-1(4)2(5)6/h2H,1H3,(H3,5,6,7);(H,3,4)(H,5,6)
• Isomeric SMILES: CC1=CN=C(N1)N.C(=O)(C(=O)O)O
• PubChem CID: 53445976
• Molecular Weight: 187.16

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Aminoimidazoles
• Alternative Parents: Dicarboxylic acids and derivatives Heteroaromatic compounds Carboxylic acids Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Aminoimidazole - Dicarboxylic acid or derivatives - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Amine - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminoimidazoles. These are organic compounds containing an amino group linked to an imidazole ring.
• 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: 187.150 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 187.059 Da
• Monoisotopic Mass: 187.059 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 136.000
• 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: 2

XLogP3