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

CAS: 14508-49-7 Cat. No.: C124227 分子式: C₄H₃ClN₂ 分子量: 114.53 Beilstein Registry Number: 107019 EC番号: 238-517-0

グレード＆純度 ≥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

仕様

同義語

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

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

488184775

パブケム・シド・ウル

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

カノニカル・スマイル

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

異性体SMILES

C1=CN=C(C=N1)Cl

WGKドイツ

3

分子量

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
    • 分類 Diazines
      • Subclass Pyrazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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

作用メカニズム

化学的性質と物理的性質

• 屈折率: 1.537
• 引火点（°F）: 134.6 °F
• 引火点（°C）: 57°C(Lit.)
• 沸点（°C）: 93°C/120mmHg
• 分子量: 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