3-(7-Methylimidazo[1,2-a]pyrimidin-2-yl)propanoic acid , CAS No.1255147-29-5

CAS: 1255147-29-5 Cat. No.: M958017 PubChem CID: 51342179

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=NC2=NC(=CN2C=C1)CCC(=O)O
• IUPAC Name: 3-(7-methylimidazo[1,2-a]pyrimidin-2-yl)propanoic acid
• InChIKey: UCNAZGDAZBMRNL-UHFFFAOYSA-N
• INCHI: 1S/C10H11N3O2/c1-7-4-5-13-6-8(2-3-9(14)15)12-10(13)11-7/h4-6H,2-3H2,1H3,(H,14,15)
• Isómeros SMILES: CC1=NC2=NC(=CN2C=C1)CCC(=O)O
• CAS alternativo: 1255147-29-5
• PubChem CID: 51342179

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Imidazo[1,2-a]pyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazo[1,2-a]pyrimidines
• Alternative Parents: Pyrimidines and pyrimidine derivatives N-substituted imidazoles Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazo[1,2-a]pyrimidine - Pyrimidine - N-substituted imidazole - Azole - Imidazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 205.210 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 205.085 Da
• Monoisotopic Mass: 205.085 Da
• Topological Polar Surface Area: 67.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 247.000
• 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