Cmc-583 - ≥98% , CAS No.1029714-88-2

CAS: 1029714-88-2 Cat. No.: C1313411 PubChem CID: 57971177

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

• カノニカル・スマイル: C1=CC2=C(C=CC(=C2)CC3=CN=C4N3N=C(C=N4)C5=CC(=C(C=C5)C(=O)O)F)N=C1
• IUPAC Name: 2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid
• InChIKey: DQQPUNCZEKUXNJ-UHFFFAOYSA-N
• INCHI: 1S/C22H14FN5O2/c23-18-10-15(4-5-17(18)21(29)30)20-12-26-22-25-11-16(28(22)27-20)9-13-3-6-19-14(8-13)2-1-7-24-19/h1-8,10-12H,9H2,(H,29,30)
• 異性体SMILES: C1=CC2=C(C=CC(=C2)CC3=CN=C4N3N=C(C=N4)C5=CC(=C(C=C5)C(=O)O)F)N=C1
• 代替CAS番号: 1029714-88-2
• PubChem CID: 57971177
• MeSH用語: 2-fluoro-4-(7-((quinolin-6-yl)methyl)imidazo(1,2-b)(1,2,4)triazin-2-yl)benzoic acid;2-fluoro-4-(7-((quinolin-6-yl)methyl)imidazo(1,2-b)-(1,2,4)triazin-2-yl)benzamide;2-fluoro-n-methyl-4-(7-((quinolin-6-yl)methyl)imidazo(1,2- b)(1,2,4)triazin-2-yl)benzamid

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Quinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: 2-halobenzoic acids Halobenzoic acids Imidazo[1,2-a][1,2,4]triazines Benzoic acids 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Fluorobenzenes Pyridines and derivatives 1,2,4-triazines Aryl fluorides N-substituted imidazoles Vinylogous halides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organic oxides Organofluorides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Imidazo[1,2-a][1,2,4]triazine - Benzoic acid or derivatives - Benzoic acid - 1-carboxy-2-haloaromatic compound - Benzoyl - Halobenzene - Fluorobenzene - 1,2,4-triazine - Monocyclic benzene moiety - Aryl halide - N-substituted imidazole - Triazine - Aryl fluoride - Pyridine - Benzenoid - Azole - Heteroaromatic compound - Vinylogous halide - Imidazole - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organohalogen compound - Organofluoride - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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

化学的性質と物理的性質

• 分子量: 399.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 399.113 Da
• Monoisotopic Mass: 399.113 Da
• Topological Polar Surface Area: 93.300 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 624.000
• 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