6-tert-butylpyridine-3-carboxylic acid - ≥97% , CAS No.832715-99-8

CAS: 832715-99-8 Cat. No.: T177549 Molecular Weight: 179.22 EC Number: 154-226-0 PubChem CID: 21897804

GRADE & PURITY ≥97%

Synonyms

DTXSID90619660 | 6-(tert-Butyl)nicotinic acid | 6-tert-butylpyridine-3-carboxylic acid | 3-Pyridinecarboxylic acid, 6-(1,1-dimethylethyl)- | DS-15624 | 6-(tert-Butyl)nicotinicacid | AKOS006284718 | CCG-358115 | CVGXKEVUQXTBGM-UHFFFAOYSA-N | 6-tert-butylni

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

DTXSID90619660 | 6-(tert-Butyl)nicotinic acid | 6-tert-butylpyridine-3-carboxylic acid | 3-Pyridinecarboxylic acid, 6-(1, 1-dimethylethyl)- | DS-15624 | 6-(tert-Butyl)nicotinicacid | AKOS006284718 | CCG-358115 | CVGXKEVUQXTBGM-UHFFFAOYSA-N | 6-tert-butylni

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504769075
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769075
• Canonical Smiles: CC(C)(C)C1=NC=C(C=C1)C(=O)O
• IUPAC Name: 6-tert-butylpyridine-3-carboxylic acid
• InChIKey: CVGXKEVUQXTBGM-UHFFFAOYSA-N
• INCHI: 1S/C10H13NO2/c1-10(2,3)8-5-4-7(6-11-8)9(12)13/h4-6H,1-3H3,(H,12,13)
• Isomeric SMILES: CC(C)(C)C1=NC=C(C=C1)C(=O)O
• PubChem CID: 21897804
• Molecular Weight: 179.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Heteroaromatic compound - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid 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: 179.220 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 179.095 Da
• Monoisotopic Mass: 179.095 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 196.000
• 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