2-Methylimidazo[1，2-a]pyrimidine-3-carboxylic acid - ≥95% , CAS No.90830-11-8

CAS: 90830-11-8 Cat. No.: M724884 Molecular Weight: 177.16 PubChem CID: 10607388

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(N2C=CC=NC2=N1)C(=O)O
• IUPAC Name: 2-methylimidazo[1,2-a]pyrimidine-3-carboxylic acid
• InChIKey: PYCXQEIWKWWRHZ-UHFFFAOYSA-N
• INCHI: 1S/C8H7N3O2/c1-5-6(7(12)13)11-4-2-3-9-8(11)10-5/h2-4H,1H3,(H,12,13)
• Isomeric SMILES: CC1=C(N2C=CC=NC2=N1)C(=O)O
• PubChem CID: 10607388
• Molecular Weight: 177.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazo[1,2-a]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazo[1,2-a]pyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazo[1,2-a]pyrimidines
• Alternative Parents: Carbonylimidazoles Pyrimidines and pyrimidine derivatives N-substituted imidazoles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazo[1,2-a]pyrimidine - Imidazole-4-carbonyl group - Pyrimidine - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazo[1,2-a]pyrimidines. These are aromatic heteropolycyclic compounds containing an imidazole ring fused to and sharing one nitrogen with a pyrimidine 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: 177.160 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 177.054 Da
• Monoisotopic Mass: 177.054 Da
• Topological Polar Surface Area: 67.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 221.000
• 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