6-bromoimidazo[1,2-a]pyrimidine-2-carboxylic acid - ≥97% , CAS No.907945-69-1

CAS: 907945-69-1 Cat. No.: B677699 EC Number: 112-678-6 PubChem CID: 45588489

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(C=NC2=NC(=CN21)C(=O)O)Br
• IUPAC Name: 6-bromoimidazo[1,2-a]pyrimidine-2-carboxylic acid
• InChIKey: ANWPVVPBURUUHH-UHFFFAOYSA-N
• INCHI: 1S/C7H4BrN3O2/c8-4-1-9-7-10-5(6(12)13)3-11(7)2-4/h1-3H,(H,12,13)
• Isomeric SMILES: C1=C(C=NC2=NC(=CN21)C(=O)O)Br
• Alternate CAS: 907945-69-1
• PubChem CID: 45588489

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: Halopyrimidines Carbonylimidazoles N-substituted imidazoles Aryl bromides Vinylogous amides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazo[1,2-a]pyrimidine - Imidazole-4-carbonyl group - Halopyrimidine - Aryl bromide - Aryl halide - Pyrimidine - N-substituted imidazole - Azole - Heteroaromatic compound - Vinylogous amide - Imidazole - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organohalogen compound - Organobromide - 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: 242.030 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 240.949 Da
• Monoisotopic Mass: 240.949 Da
• Topological Polar Surface Area: 67.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 226.000
• 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