(6-oxopyrazolo[1,5-a]pyrido[3,4-e]pyrimidin-7(6H)-yl)acetic acid - ≥97% , CAS No.148191-55-3

CAS: 148191-55-3 Cat. No.: O1348956 PubChem CID: 3073309

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CN(C(=O)C2=C1N3C(=CC=N3)N=C2)CC(=O)O
• IUPAC Name: 2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetic acid
• InChIKey: IVTAWJNNDROLIK-UHFFFAOYSA-N
• INCHI: 1S/C11H8N4O3/c16-10(17)6-14-4-2-8-7(11(14)18)5-12-9-1-3-13-15(8)9/h1-5H,6H2,(H,16,17)
• Isómeros SMILES: C1=CN(C(=O)C2=C1N3C(=CC=N3)N=C2)CC(=O)O
• PubChem CID: 3073309

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridopyrimidines
• Alternative Parents: Alpha amino acids and derivatives Pyrazolo[1,5-a]pyrimidines Pyridinones Pyrimidines and pyrimidine derivatives Vinylogous amides Pyrazoles Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Pyridopyrimidine - Pyrazolopyrimidine - Pyrazolo[1,5-a]pyrimidine - Pyridinone - Pyridine - Pyrimidine - Azole - Pyrazole - Heteroaromatic compound - Vinylogous amide - Lactam - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridopyrimidines. These are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 244.210 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 244.06 Da
• Monoisotopic Mass: 244.06 Da
• Topological Polar Surface Area: 87.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 411.000
• 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