7-Aminopyrazolo[1,5-a]pyrimidine-6-carboxylic acid - ≥95% , CAS No.68262-33-9

CAS: 68262-33-9 Cat. No.: A1355774 Molecular Weight: 178.15 PubChem CID: 20393623

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: C1=C2N=CC(=C(N2N=C1)N)C(=O)O
• IUPAC Name: 7-aminopyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• InChIKey: YUMBOSULVMIULD-UHFFFAOYSA-N
• INCHI: 1S/C7H6N4O2/c8-6-4(7(12)13)3-9-5-1-2-10-11(5)6/h1-3H,8H2,(H,12,13)
• Isomeric SMILES: C1=C2N=CC(=C(N2N=C1)N)C(=O)O
• PubChem CID: 20393623
• Molecular Weight: 178.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrazolopyrimidines
      • Subclass Pyrazolo[1,5-a]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrazolopyrimidines
• Subclass: Pyrazolo[1,5-a]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolo[1,5-a]pyrimidines
• Alternative Parents: Pyrimidinecarboxylic acids Aminopyrimidines and derivatives Vinylogous amides Pyrazoles Heteroaromatic compounds Amino acids Carboxylic acids Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrimidine-5-carboxylic acid - Pyrazolo[1,5-a]pyrimidine - Pyrimidine-5-carboxylic acid or derivatives - Aminopyrimidine - Pyrimidine - Azole - Pyrazole - Vinylogous amide - Heteroaromatic compound - Amino acid - Amino acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic oxide - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazolo[1,5-a]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to and sharing exactly one nitrogen atom 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: 178.150 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 178.049 Da
• Monoisotopic Mass: 178.049 Da
• Topological Polar Surface Area: 93.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 223.000
• 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