5-Bromo-3-Methoxy-Pyridine-2-Carbonitrile - ≥95% , CAS No.36057-46-2

CAS: 36057-46-2 Cat. No.: B169898 Molecular Weight: 213.03 EC Number: 873-253-5

GRADE & PURITY ≥95%

Synonyms

DS-11042 | MFCD11857636 | SY162901 | AKOS015835343 | SCHEMBL1629163 | 5-Bromo-3-Methoxy-Pyridine2-Carbonitrile | 5-bromo-3-methoxypyridine-2-carbonitrile | 5-Bromo-3-methoxypyridine2-carbonitrile | A823107 | 5-bromo-3-methoxy-pyridine-2-carbonitrile;5-bro

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DS-11042 | MFCD11857636 | SY162901 | AKOS015835343 | SCHEMBL1629163 | 5-Bromo-3-Methoxy-Pyridine2-Carbonitrile | 5-bromo-3-methoxypyridine-2-carbonitrile | 5-Bromo-3-methoxypyridine2-carbonitrile | A823107 | 5-bromo-3-methoxy-pyridine-2-carbonitrile;5-bro

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488200999
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200999
• Canonical Smiles: COC1=C(N=CC(=C1)Br)C#N
• IUPAC Name: 5-bromo-3-methoxypyridine-2-carbonitrile
• InChIKey: WIRVBLLSXJUOHZ-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrN2O/c1-11-7-2-5(8)4-10-6(7)3-9/h2,4H,1H3
• Isomeric SMILES: COC1=C(N=CC(=C1)Br)C#N
• WGK Germany: 3
• Molecular Weight: 213.03
• Reaxy-Rn: 474427
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=474427&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyl aryl ethers
• Alternative Parents: Pyridines and derivatives Aryl bromides Heteroaromatic compounds Nitriles Azacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl aryl ether - Aryl bromide - Aryl halide - Pyridine - Heteroaromatic compound - Carbonitrile - Nitrile - Azacycle - Organoheterocyclic compound - Organohalogen compound - Organic nitrogen compound - Organobromide - Organonitrogen compound - Cyanide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl 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

Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 213.030 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 211.959 Da
• Monoisotopic Mass: 211.959 Da
• Topological Polar Surface Area: 45.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 177.000
• 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