2-[4-(Tert-butyl)phenoxy]nicotinic acid - ≥97% , CAS No.54659-69-7

CAS: 54659-69-7 Cat. No.: T1344006 PubChem CID: 2801113

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)OC2=C(C=CC=N2)C(=O)O
• IUPAC Name: 2-(4-tert-butylphenoxy)pyridine-3-carboxylic acid
• InChIKey: CWEMPNYYKUSIDA-UHFFFAOYSA-N
• INCHI: 1S/C16H17NO3/c1-16(2,3)11-6-8-12(9-7-11)20-14-13(15(18)19)5-4-10-17-14/h4-10H,1-3H3,(H,18,19)
• Isomeric SMILES: CC(C)(C)C1=CC=C(C=C1)OC2=C(C=CC=N2)C(=O)O
• Alternate CAS: 54659-69-7
• PubChem CID: 2801113

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: Diarylethers
• Alternative Parents: Pyridinecarboxylic acids Phenylpropanes Phenoxy compounds Phenol ethers Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Phenylpropane - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Phenoxy compound - Phenol ether - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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: 271.310 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 271.121 Da
• Monoisotopic Mass: 271.121 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 329.000
• 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