2-((4-Methoxyphenyl)amino)isonicotinic acid - ≥98% , CAS No.85726-29-0

CAS: 85726-29-0 Cat. No.: M195350 Molecular Weight: 244.25

GRADE & PURITY ≥98%

Synonyms

2-(4-Methoxyanilino)pyridine-4-carboxylic acid | 2-((4-Methoxyphenyl)amino)isonicotinicacid | 2-((4-Methoxyphenyl)amino)isonicotinic acid | 2-[(4-Methoxyphenyl)amino]isonicotinic acid | 2-(4-METHOXYANILINO)ISONICOTINIC ACID | DTXSID00517623 | C76770 | FT-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-(4-Methoxyanilino)pyridine-4-carboxylic acid | 2-((4-Methoxyphenyl)amino)isonicotinicacid | 2-((4-Methoxyphenyl)amino)isonicotinic acid | 2-[(4-Methoxyphenyl)amino]isonicotinic acid | 2-(4-METHOXYANILINO)ISONICOTINIC ACID | DTXSID00517623 | C76770 | FT-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)NC2=NC=CC(=C2)C(=O)O
• IUPAC Name: 2-(4-methoxyanilino)pyridine-4-carboxylic acid
• InChIKey: NFNZDFAVQAEUDV-UHFFFAOYSA-N
• INCHI: 1S/C13H12N2O3/c1-18-11-4-2-10(3-5-11)15-12-8-9(13(16)17)6-7-14-12/h2-8H,1H3,(H,14,15)(H,16,17)
• Isomeric SMILES: COC1=CC=C(C=C1)NC2=NC=CC(=C2)C(=O)O
• Molecular Weight: 244.25
• Reaxy-Rn: 5952258
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5952258&ln=

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: Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles Aminopyridines and derivatives Alkyl aryl ethers Imidolactams Heteroaromatic compounds Amino acids Secondary amines Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Methoxyaniline - Pyridine carboxylic acid - Phenoxy compound - Anisole - Methoxybenzene - Aniline or substituted anilines - Phenol ether - Alkyl aryl ether - Aminopyridine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Secondary amine - Amine - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - 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: 244.250 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 244.085 Da
• Monoisotopic Mass: 244.085 Da
• Topological Polar Surface Area: 71.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 277.000
• 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