3-Benzyl-6-bromo-2-methoxyquinoline - ≥98% , CAS No.654655-69-3

CAS: 654655-69-3 Cat. No.: B194416 Molecular Weight: 328.20

GRADE & PURITY ≥98%

Synonyms

C17H14BrNO | DTXSID90470319 | Quinoline, 6-bromo-2-methoxy-3-(phenylmethyl)- | AMY457 | F9995-2406 | SY105538 | 3-Benzyl-6-bromo-2-methoxyquinoline | 3-benzyl-6-bromo-2-methoxy-quinoline | A851590 | BCP07764 | DS-2432 | AKOS016003561 | 6-Bromo-2-methoxy-3

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

C17H14BrNO | DTXSID90470319 | Quinoline, 6-bromo-2-methoxy-3-(phenylmethyl)- | AMY457 | F9995-2406 | SY105538 | 3-Benzyl-6-bromo-2-methoxyquinoline | 3-benzyl-6-bromo-2-methoxy-quinoline | A851590 | BCP07764 | DS-2432 | AKOS016003561 | 6-Bromo-2-methoxy-3

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C2C=C(C=CC2=N1)Br)CC3=CC=CC=C3
• IUPAC Name: 3-benzyl-6-bromo-2-methoxyquinoline
• InChIKey: WMFHVNYOCKTDMX-UHFFFAOYSA-N
• INCHI: 1S/C17H14BrNO/c1-20-17-14(9-12-5-3-2-4-6-12)10-13-11-15(18)7-8-16(13)19-17/h2-8,10-11H,9H2,1H3
• Isomeric SMILES: COC1=C(C=C2C=C(C=CC2=N1)Br)CC3=CC=CC=C3
• Molecular Weight: 328.20
• Reaxy-Rn: 10554543
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10554543&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolones and derivatives
• Alternative Parents: Haloquinolines Alkyl aryl ethers Pyridines and derivatives Benzene and substituted derivatives Aryl bromides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Haloquinoline - Quinolone - Alkyl aryl ether - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Azacycle - Ether - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinolones and derivatives. These are compounds containing a quinoline moiety which bears a ketone group.
• 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

• Melt Point(°C): 82-83°C
• Molecular Weight: 328.200 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 327.026 Da
• Monoisotopic Mass: 327.026 Da
• Topological Polar Surface Area: 22.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 305.000
• 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