Pyridine, 5-bromo-2-(2-(1,1-dimethylethoxy)ethoxy)-3-methoxy- - ≥95% , CAS No.1299607-50-3

CAS: 1299607-50-3 Cat. No.: P1010448 Molecular Weight: 304.19 EC Number: 109-581-6 PubChem CID: 50989222

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OCCOC1=C(C=C(C=N1)Br)OC
• IUPAC Name: 5-bromo-3-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pyridine
• InChIKey: MPSRRQWBBJHLDR-UHFFFAOYSA-N
• INCHI: 1S/C12H18BrNO3/c1-12(2,3)17-6-5-16-11-10(15-4)7-9(13)8-14-11/h7-8H,5-6H2,1-4H3
• Isomeric SMILES: CC(C)(C)OCCOC1=C(C=C(C=N1)Br)OC
• PubChem CID: 50989222
• Molecular Weight: 304.19

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 Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl aryl ether - Pyridine - Aryl halide - Aryl bromide - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Dialkyl ether - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - 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

Chemical and Physical Properties

• Molecular Weight: 304.180 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 303.047 Da
• Monoisotopic Mass: 303.047 Da
• Topological Polar Surface Area: 40.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 220.000
• 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