Ethyl 2-bromo-6-methyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate - ≥98% , CAS No.125208-06-2

CAS: 125208-06-2 Cat. No.: E190304 Molecular Weight: 284.11

GRADE & PURITY ≥98%

Synonyms

125208-06-2|Ethyl 2-bromo-6-methyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate|2-Bromo-6-methyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid ethyl ester|5H-Pyrrolo[2,3-b]pyrazine-7-carboxylic acid, 2-bromo-6-methyl-, ethyl ester|ZYRHBUINOLXYSO-UHFFFAOYSA-N|SCH

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

125208-06-2 | Ethyl 2-bromo-6-methyl-5H-pyrrolo[2, 3-b]pyrazine-7-carboxylate | 2-Bromo-6-methyl-5H-pyrrolo[2, 3-b]pyrazine-7-carboxylic acid ethyl ester | 5H-Pyrrolo[2, 3-b]pyrazine-7-carboxylic acid, 2-bromo-6-methyl-, ethyl ester | ZYRHBUINOLXYSO-UHFFFAOYSA-N | SCH

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(NC2=NC=C(N=C12)Br)C
• IUPAC Name: ethyl 2-bromo-6-methyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate
• InChIKey: ZYRHBUINOLXYSO-UHFFFAOYSA-N
• INCHI: 1S/C10H10BrN3O2/c1-3-16-10(15)7-5(2)13-9-8(7)14-6(11)4-12-9/h4H,3H2,1-2H3,(H,12,13)
• Isomeric SMILES: CCOC(=O)C1=C(NC2=NC=C(N=C12)Br)C
• Molecular Weight: 284.11
• Reaxy-Rn: 5545207
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5545207&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyrazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyrazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyrazines
• Alternative Parents: Pyrrole carboxylic acids and derivatives Substituted pyrroles Pyrazines Aryl bromides Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyrazine - Pyrrole-3-carboxylic acid or derivatives - Aryl bromide - Aryl halide - Pyrazine - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Pyrrole - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 284.110 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 282.996 Da
• Monoisotopic Mass: 282.996 Da
• Topological Polar Surface Area: 67.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 277.000
• 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