5-Amino-3-methyl-1,2-oxazole-4-carboxamide - ≥95% , CAS No.35261-06-4

CAS: 35261-06-4 Cat. No.: A1366771 Molecular Weight: 141.13 EC Number: 814-802-0 PubChem CID: 2763950

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=NOC(=C1C(=O)N)N
• IUPAC Name: 5-amino-3-methyl-1,2-oxazole-4-carboxamide
• InChIKey: KDSCHAHLJUDMHT-UHFFFAOYSA-N
• INCHI: 1S/C5H7N3O2/c1-2-3(4(6)9)5(7)10-8-2/h7H2,1H3,(H2,6,9)
• Isomeric SMILES: CC1=NOC(=C1C(=O)N)N
• PubChem CID: 2763950
• Molecular Weight: 141.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Isoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Isoxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoxazoles
• Alternative Parents: Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Isoxazole - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Primary carboxylic acid amide - Oxacycle - Azacycle - Carboxylic acid derivative - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as isoxazoles. These are heterocyclic organic compounds containing an isoxazole moiety, with a structure characterized by a five-member aromatic ring with one oxygen atom and one nitrogen atom at ring positions 1 and 2, respectively.
• 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): 196-200°
• Molecular Weight: 141.130 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 141.054 Da
• Monoisotopic Mass: 141.054 Da
• Topological Polar Surface Area: 95.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 150.000
• 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