Methyl 1H-imidazo[4,5-b]pyridine-6-carboxylate - ≥98% , CAS No.77862-95-4

CAS: 77862-95-4 Cat. No.: M195038 Molecular Weight: 177.16

GRADE & PURITY ≥98%

Synonyms

MFCD13176754 | 1H-Imidazo[4,5-b]pyridine-6-carboxylic acid methyl ester | DTXSID20849478 | EN300-263736 | FT-0706824 | DS-4381 | AMY13987 | methyl 1h-imidazo[4,5-b]pyridine-6-carboxylate | O11842 | 3H-Imidazo[4,5-b]pyridine-6-carboxylic acid methyl ester

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD13176754 | 1H-Imidazo[4, 5-b]pyridine-6-carboxylic acid methyl ester | DTXSID20849478 | EN300-263736 | FT-0706824 | DS-4381 | AMY13987 | methyl 1h-imidazo[4, 5-b]pyridine-6-carboxylate | O11842 | 3H-Imidazo[4, 5-b]pyridine-6-carboxylic acid methyl ester

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC2=C(N=C1)N=CN2
• IUPAC Name: methyl 1H-imidazo[4,5-b]pyridine-6-carboxylate
• InChIKey: UBEWQOSTWIOOIX-UHFFFAOYSA-N
• INCHI: 1S/C8H7N3O2/c1-13-8(12)5-2-6-7(9-3-5)11-4-10-6/h2-4H,1H3,(H,9,10,11)
• Isomeric SMILES: COC(=O)C1=CC2=C(N=C1)N=CN2
• Molecular Weight: 177.16
• Reaxy-Rn: 40629560
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=40629560&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazopyridines
• Alternative Parents: Pyridinecarboxylic acids Methyl esters Imidazoles Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazopyridine - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Pyridine - Azole - Imidazole - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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: 177.160 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 177.054 Da
• Monoisotopic Mass: 177.054 Da
• Topological Polar Surface Area: 67.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 210.000
• 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