3-Bromo-4-methylpyridine - ≥97% , CAS No.3430-22-6

CAS: 3430-22-6 Cat. No.: B107960 Molecular Weight: 172.02 Beilstein Registry Number: 20(5)5,581 EC Number: 608-967-6

GRADE & PURITY ≥97%

Synonyms

MFCD00082592 | A4793 | W-202405 | 3-Bromo-4-methylpyridine, 96% | AM20070029 | 1-PYRROLIDIN-2-(N-CBZ-N-METHYL)AMINO-2-(3-INDOLE)ETHANE | BBL028165 | SCHEMBL314379 | AC-907/25014109 | PYRIDINE, 3-BROMO-4-METHYL- | SY005820 | 3-Bromo-4-methylpyridine | 3-Br

Storage

Protected from light,Room temperature

Shipped In

Normal

Overview

3-Bromo-4-methylpyridine may be used as a building block in the preparation of:

· substituted 4-(2,2-diphenylethyl)pyridine-N-oxides for use as potent phosphodiesterase type 4 (PDE4) inhibitors

· benzodiazepine site ligands bearing tricyclic pyridone moiety for human GABAA receptor

· a novel isomer of ascididemin

· 3-bromopyridine-4-carbonitrile

Specifications

Synonyms

MFCD00082592 | A4793 | W-202405 | 3-Bromo-4-methylpyridine, 96% | AM20070029 | 1-PYRROLIDIN-2-(N-CBZ-N-METHYL)AMINO-2-(3-INDOLE)ETHANE | BBL028165 | SCHEMBL314379 | AC-907/25014109 | PYRIDINE, 3-BROMO-4-METHYL- | SY005820 | 3-Bromo-4-methylpyridine | 3-Br

Specifications & Purity

≥97%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488191515
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191515
• Canonical Smiles: CC1=C(C=NC=C1)Br
• IUPAC Name: 3-bromo-4-methylpyridine
• InChIKey: GSQZOLXWFQQJHJ-UHFFFAOYSA-N
• INCHI: 1S/C6H6BrN/c1-5-2-3-8-4-6(5)7/h2-4H,1H3
• Isomeric SMILES: CC1=C(C=NC=C1)Br
• WGK Germany: 3
• Molecular Weight: 172.02
• Beilstein: 20(5)5,581
• Reaxy-Rn: 878354
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=878354&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Methylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Methylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Methylpyridines
• Alternative Parents: Aryl bromides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Methylpyridine - Aryl halide - Aryl bromide - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl 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

• Sensitivity: Light sensitive.
• Refractive Index: 1.56
• Flash Point(°F): 174.2 °F
• Flash Point(°C): 79 °C
• Boil Point(°C): 199-200°C
• Molecular Weight: 172.020 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 170.968 Da
• Monoisotopic Mass: 170.968 Da
• Topological Polar Surface Area: 12.900 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 74.900
• 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