Pyrrolo[1，2-a]pyrazine-3-carboxylicacid - ≥98% , CAS No.588720-53-0

CAS: 588720-53-0 Cat. No.: P730778 PubChem CID: 22565688

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CN2C=C(N=CC2=C1)C(=O)O
• IUPAC Name: pyrrolo[1,2-a]pyrazine-3-carboxylic acid
• InChIKey: WBBAPDMQXJFUOW-UHFFFAOYSA-N
• INCHI: 1S/C8H6N2O2/c11-8(12)7-5-10-3-1-2-6(10)4-9-7/h1-5H,(H,11,12)
• Isomeric SMILES: C1=CN2C=C(N=CC2=C1)C(=O)O
• Alternate CAS: 588720-53-0
• PubChem CID: 22565688

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: Pyrazine carboxylic acids Vinylogous amides Pyrroles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazine carboxylic acid - Pyrazine carboxylic acid or derivatives - Pyrrolopyrazine - Pyrazine - Pyrrole - Vinylogous amide - Heteroaromatic compound - Carboxylic acid derivative - Azacycle - Carboxylic acid - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen 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: 162.150 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 162.043 Da
• Monoisotopic Mass: 162.043 Da
• Topological Polar Surface Area: 54.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 195.000
• 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