2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carbaldehyde - ≥97% , CAS No.1185428-32-3

CAS: 1185428-32-3 Cat. No.: B172357 Peso molecular: 226.033 Número EC: 973-867-4

GRADE & PURITY ≥97%

Synonyms

DTXSID90726984 | PB18211 | 2-BROMO-5H-PYRROLO[2,3-B]PYRAZINE-7-CARBALDEHYDE | KTQCGYNMGWTOHT-UHFFFAOYSA-N | AKOS025146574 | AMY33580 | SY098356 | AC-30794 | A893098 | 2-BROMO-5H-PYRROLO[2,3-B]PYRAZINE-7-CARBOXALDEHYDE | SCHEMBL1352440 | 1185428-32-3 | MFC

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

DTXSID90726984 | PB18211 | 2-BROMO-5H-PYRROLO[2, 3-B]PYRAZINE-7-CARBALDEHYDE | KTQCGYNMGWTOHT-UHFFFAOYSA-N | AKOS025146574 | AMY33580 | SY098356 | AC-30794 | A893098 | 2-BROMO-5H-PYRROLO[2, 3-B]PYRAZINE-7-CARBOXALDEHYDE | SCHEMBL1352440 | 1185428-32-3 | MFC

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C2=NC(=CN=C2N1)Br)C=O
• IUPAC Name: 2-bromo-5H-pyrrolo[2,3-b]pyrazine-7-carbaldehyde
• InChIKey: KTQCGYNMGWTOHT-UHFFFAOYSA-N
• INCHI: 1S/C7H4BrN3O/c8-5-2-10-7-6(11-5)4(3-12)1-9-7/h1-3H,(H,9,10)
• Isómeros SMILES: C1=C(C2=NC(=CN=C2N1)Br)C=O
• Peso molecular: 226.033
• Reaxy-Rn: 21801395
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21801395&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolopyrazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolopyrazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyrazines
• Alternative Parents: Aryl-aldehydes Substituted pyrroles Pyrazines Aryl bromides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyrazine - Aryl-aldehyde - Aryl bromide - Aryl halide - Pyrazine - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Vinylogous amide - Azacycle - Hydrocarbon derivative - Aldehyde - Organic oxide - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrrolopyrazines. These are compounds containing a pyrrolopyrazine moiety, which consists of a pyrrole ring fused to a pyrazine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. 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

Propiedades químicas y físicas

• Peso molecular: 226.030 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 224.954 Da
• Monoisotopic Mass: 224.954 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 189.000
• 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