2-Chloropyrazine - ≥98% , CAS No.14508-49-7

CAS: 14508-49-7 Cat. No.: C124227 Formule: C₄H₃ClN₂ Poids moléculaire: 114.53 Beilstein Registry Number: 107019 Numéro CE: 238-517-0

QUALITÉ & PURETÉ ≥98%

Synonyms

BBL011919 | Prestwick3_001087 | pyrazine, 2-chloro- | SCHEMBL6771 | CHEBI:95323 | chloropyrazin | W-108142 | Prestwick0_001087 | CAS-14508-49-7 | HY-Y0109 | NCGC00016707-02 | STL163428 | Methexamide | SPBio_003027 | Q27167194 | 3-methyl-pentan-2-one | Pyr

Storage

Room temperature

Shipped In

Normal

Spécifications

Synonymes

BBL011919 | Prestwick3_001087 | pyrazine, 2-chloro- | SCHEMBL6771 | CHEBI:95323 | chloropyrazin | W-108142 | Prestwick0_001087 | CAS-14508-49-7 | HY-Y0109 | NCGC00016707-02 | STL163428 | Methexamide | SPBio_003027 | Q27167194 | 3-methyl-pentan-2-one | Pyr

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488184775

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184775

Sourires canoniques

C1=CN=C(C=N1)Cl

IUPAC Name

2-chloropyrazine

InChIKey

GELVZYOEQVJIRR-UHFFFAOYSA-N

INCHI

1S/C4H3ClN2/c5-4-3-6-1-2-7-4/h1-3H

Isomères SMILES

C1=CN=C(C=N1)Cl

WGK Allemagne

3

Poids moléculaire

114.53

Beilstein

107019

Reaxy-Rn

107019

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=107019&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazines
      • Subclass Pyrazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazines
• Subclass: Pyrazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazines
• Alternative Parents: Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazine - Aryl halide - Aryl chloride - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazines. These are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
• 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

Cibles associées (humaines)

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Indice de réfraction: 1.537
• Point d'éclair (°F): 134.6 °F
• Point d'éclair (°C): 57°C(Lit.)
• Point d'ébullition (°C): 93°C/120mmHg
• Poids moléculaire: 114.530 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 113.998 Da
• Monoisotopic Mass: 113.998 Da
• Topological Polar Surface Area: 25.800 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 57.700
• 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