Methyl 6-amino-5-iodopyridine-3-carboxylate - ≥97% , CAS No.211308-80-4

CAS: 211308-80-4 Cat. No.: M182741 Molecular Weight: 278 EC Number: 800-231-4

GRADE & PURITY ≥97%

Synonyms

Methyl 6-amino-5-iodonicotinate | SCHEMBL836245 | methyl 6-amino-5-iodopyridine-3-carboxylate | 2-Amino-3-iodo-pyridine-5-carboxylic acid methyl ester | LG-0703 | D74443 | FT-0735786 | 3-Pyridinecarboxylic acid, 6-amino-5-iodo-, methyl ester | 6-AMINO-5-I

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Methyl 6-amino-5-iodonicotinate | SCHEMBL836245 | methyl 6-amino-5-iodopyridine-3-carboxylate | 2-Amino-3-iodo-pyridine-5-carboxylic acid methyl ester | LG-0703 | D74443 | FT-0735786 | 3-Pyridinecarboxylic acid, 6-amino-5-iodo-, methyl ester | 6-AMINO-5-I

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488198873
• Canonical Smiles: COC(=O)C1=CC(=C(N=C1)N)I
• IUPAC Name: methyl 6-amino-5-iodopyridine-3-carboxylate
• InChIKey: CJSCVGMGFVSANX-UHFFFAOYSA-N
• INCHI: 1S/C7H7IN2O2/c1-12-7(11)4-2-5(8)6(9)10-3-4/h2-3H,1H3,(H2,9,10)
• Isomeric SMILES: COC(=O)C1=CC(=C(N=C1)N)I
• Molecular Weight: 278
• Reaxy-Rn: 8053058
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8053058&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: Aminopyridines and derivatives Imidolactams Aryl iodides Methyl esters Heteroaromatic compounds Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Aminopyridine - Aryl halide - Aryl iodide - Imidolactam - Heteroaromatic compound - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organonitrogen compound - Organoiodide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Organooxygen compound - Primary amine - Organic oxygen 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: 278.050 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 277.955 Da
• Monoisotopic Mass: 277.955 Da
• Topological Polar Surface Area: 65.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 177.000
• 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