3-chloro-4-methoxypyridine-2-carboxylic acid - ≥97% , CAS No.1256822-07-7

CAS: 1256822-07-7 Cat. No.: C680557 Molecular Weight: 187.58 PubChem CID: 84071530

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

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%

Product Properties

• ALogP: 1.3

Names and Identifiers

• Canonical Smiles: COC1=C(C(=NC=C1)C(=O)O)Cl
• InChIKey: MJVPNCAXAAQELP-UHFFFAOYSA-N
• INCHI: 1S/C7H6ClNO3/c1-12-4-2-3-9-6(5(4)8)7(10)11/h2-3H,1H3,(H,10,11)
• Isomeric SMILES: COC1=C(C(=NC=C1)C(=O)O)Cl
• PubChem CID: 84071530
• Molecular Weight: 187.58

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Pyridinecarboxylic acids Polyhalopyridines O-alkylpyrimidines Methylpyridines Hydroxypyridines Heterocyclic fatty acids Halogenated fatty acids Alkyl aryl ethers 2-halopyridines Unsaturated fatty acids Vinylogous halides Heteroaromatic compounds Vinyl chlorides Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Chloroalkenes Carboxylic acids Azacyclic compounds Aldimines Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Pyridine carboxylic acid or derivatives - Pyridine carboxylic acid - O-alkylpyrimidine - Polyhalopyridine - 2-halopyridine - Methylpyridine - Hydroxypyridine - Heterocyclic fatty acid - Halogenated fatty acid - Alkyl aryl ether - Fatty acyl - Fatty acid - Unsaturated fatty acid - Pyridine - Heteroaromatic compound - Vinylogous halide - Azacycle - Chloroalkene - Haloalkene - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Vinyl halide - Vinyl chloride - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Imine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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: 187.580 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 187.004 Da
• Monoisotopic Mass: 187.004 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 176.000
• 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