Chinifur - ≥97%, Stabilized with TBC , CAS No.70762-66-2

CAS: 70762-66-2 Cat. No.: C1025778 Fórmula: C₂₅H₃₀N₄O₄ Peso molecular: 450.5 PubChem CID: 6443617

GRADE & PURITY ≥97%, Stabilized with TBC

Storage

Room temperature

Specifications

Especificações e pureza

≥97%, Stabilized with TBC

Condições de armazenamento de armazenamento

Room temperature

Tipo de ação

INHIBITOR

Pureza

≥97%

Nomes e identificadores

Sorrisos canónicos

CCN(CC)CCCC(C)NC(=O)C1=CC(=NC2=CC=CC=C21)C=CC3=CC=C(O3)[N+](=O)[O-]

IUPAC Name

N-[5-(diethylamino)pentan-2-yl]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxamide

InChIKey

MTHCJDYSIZMKAC-OUKQBFOZSA-N

INCHI

1S/C25H30N4O4/c1-4-28(5-2)16-8-9-18(3)26-25(30)22-17-19(27-23-11-7-6-10-21(22)23)12-13-20-14-15-24(33-20)29(31)32/h6-7,10-15,17-18H,4-5,8-9,16H2,1-3H3,(H,26,30)/b13-12+

SMILES isoméricas

CCN(CC)CCCC(C)NC(=O)C1=CC(=NC2=CC=CC=C21)/C=C/C3=CC=C(O3)[N+](=O)[O-]

PubChem CID

6443617

Peso molecular

450.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Quinolines and derivatives
      • Subclass Quinoline carboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Quinolines and derivatives
• Subclass: Quinoline carboxamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline carboxamides
• Alternative Parents: Pyridinecarboxylic acids and derivatives Polyhalopyridines Nitrofurans Nitroaromatic compounds Methylpyridines 2-halopyridines N-acyl amines Benzenoids Secondary ketimines Heteroaromatic compounds Trialkylamines Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic zwitterions Organic oxoanionic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-4-carboxamide - Pyridine carboxylic acid or derivatives - Nitroaromatic compound - Polyhalopyridine - 2-nitrofuran - 2-halopyridine - Methylpyridine - Fatty acyl - Benzenoid - Pyridine - N-acyl-amine - Fatty amide - Heteroaromatic compound - Secondary ketimine - Furan - Organic nitro compound - Tertiary aliphatic amine - Tertiary amine - C-nitro compound - Ketimine - Carboxamide group - Amino acid or derivatives - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organic hyponitrite - Imine - Amine - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as quinoline carboxamides. These are quinolines in which the quinoline ring system is substituted by one or more carboxamide groups.
• 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

Propriedades químicas e físicas

• Peso molecular: 450.500 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 450.227 Da
• Monoisotopic Mass: 450.227 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 663.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1