5-Methoxyquinoline-7-carbonitrile - ≥98% , CAS No.1378483-74-9

CAS: 1378483-74-9 Cat. No.: M1250469 PubChem CID: 78357874

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC2=C1C=CC=N2)C#N
• IUPAC Name: 5-methoxyquinoline-7-carbonitrile
• InChIKey: DKTHOHCVDRWLMH-UHFFFAOYSA-N
• INCHI: 1S/C11H8N2O/c1-14-11-6-8(7-12)5-10-9(11)3-2-4-13-10/h2-6H,1H3
• Isomeric SMILES: COC1=CC(=CC2=C1C=CC=N2)C#N
• PubChem CID: 78357874

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: Anisoles Alkyl aryl ethers Pyridines and derivatives Heteroaromatic compounds Nitriles Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - Anisole - Phenol ether - Alkyl aryl ether - Pyridine - Benzenoid - Heteroaromatic compound - Nitrile - Carbonitrile - Ether - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Cyanide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 184.190 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 184.064 Da
• Monoisotopic Mass: 184.064 Da
• Topological Polar Surface Area: 45.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 245.000
• 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