6-Bromoimidazo[1,2-a]pyrazine-2-carboxylic acid - ≥95% , CAS No.1000018-56-3

CAS: 1000018-56-3 Cat. No.: B178637 Molecular Weight: 242 EC Number: 802-303-0

GRADE & PURITY ≥95%

Synonyms

6-Bromoimidazo[1,2-a]pyrazine-2-carboxylic acid|1000018-56-3|MFCD09414724|Imidazo[1,2-a]pyrazine-2-carboxylic acid, 6-bromo-|6-Bromoimidazo[1,2-a]pyrazine-2-carboxylicacid|Imidazo[1,2-a]pyrazine-2-carboxylicacid, 6-bromo-|AMY1705|DTXSID40651757|AKOS015920

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

6-Bromoimidazo[1, 2-a]pyrazine-2-carboxylic acid | 1000018-56-3 | MFCD09414724 | Imidazo[1, 2-a]pyrazine-2-carboxylic acid, 6-bromo- | 6-Bromoimidazo[1, 2-a]pyrazine-2-carboxylicacid | Imidazo[1, 2-a]pyrazine-2-carboxylicacid, 6-bromo- | AMY1705 | DTXSID40651757 | AKOS015920

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(N=C2N1C=C(N=C2)Br)C(=O)O
• IUPAC Name: 6-bromoimidazo[1,2-a]pyrazine-2-carboxylic acid
• InChIKey: KEMAWFHELKESRS-UHFFFAOYSA-N
• INCHI: 1S/C7H4BrN3O2/c8-5-3-11-2-4(7(12)13)10-6(11)1-9-5/h1-3H,(H,12,13)
• Isomeric SMILES: C1=C(N=C2N1C=C(N=C2)Br)C(=O)O
• Molecular Weight: 242
• Reaxy-Rn: 38369217
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38369217&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazopyrazines
• Alternative Parents: Carbonylimidazoles Pyrazines 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: Imidazopyrazine - Imidazole-4-carbonyl group - Aryl bromide - Aryl halide - Pyrazine - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Vinylogous amide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organobromide - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazopyrazines. These are organic heteropolycyclic compounds containing a pyrazine ring fused to an imidazole ring. These also include hydrogenated derivatives of the imidazopyrazine moiety. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyrazine is a 6-membered ring consisting of six carbon atoms and two nitrogen centers at ring positions 1 and 4.
• 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: 1.600
• 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