Methyl 3,5-diformyl-1-indolizinecarboxylate - ≥90%(HPLC) , CAS No.163556-04-5

CAS: 163556-04-5 Cat. No.: M120826 Molecular Weight: 231.2

GRADE & PURITY ≥90%(HPLC)

Synonyms

MFCD03095489 | 1-Indolizinecarboxylic acid, 3,5-diformyl-, methyl ester | Methyl 3,5-diformyl-1-indolizinecarboxylate | Methyl 3,5-diformyl-1-indolizinecarboxylate, >=90% (HPLC) | Methyl3,5-diformylindolizine-1-carboxylate | DTXSID80394050 | J-100189 | Me

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD03095489 | 1-Indolizinecarboxylic acid, 3, 5-diformyl-, methyl ester | Methyl 3, 5-diformyl-1-indolizinecarboxylate | Methyl 3, 5-diformyl-1-indolizinecarboxylate, >=90% (HPLC) | Methyl3, 5-diformylindolizine-1-carboxylate | DTXSID80394050 | J-100189 | Me

Specifications & Purity

≥90%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥90%(HPLC)

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C2C=CC=C(N2C(=C1)C=O)C=O
• IUPAC Name: methyl 3,5-diformylindolizine-1-carboxylate
• InChIKey: ROYXGFIJSNOFGY-UHFFFAOYSA-N
• INCHI: 1S/C12H9NO4/c1-17-12(16)10-5-9(7-15)13-8(6-14)3-2-4-11(10)13/h2-7H,1H3
• Isomeric SMILES: COC(=O)C1=C2C=CC=C(N2C(=C1)C=O)C=O
• WGK Germany: 3
• Molecular Weight: 231.2
• Reaxy-Rn: 37702602
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37702602&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyridines
      • Subclass Indolizines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyridines
• Subclass: Indolizines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolizines
• Alternative Parents: Pyrrole carboxylic acids and derivatives Pyridine carboxaldehydes Aryl-aldehydes Substituted pyrroles Vinylogous amides Methyl esters Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolizine - 2-pyridine carboxaldehyde - Pyrrole-3-carboxylic acid or derivatives - Aryl-aldehyde - Pyridine - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Methyl ester - Pyrrole - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aldehyde - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolizines. These are polycyclic compounds containing an indolizine moiety, which is characterized by the presence of a pyrrole ring fused to a pyridine(Pyrrolo[1,2-a]pyridine).
• 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: 231.200 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 231.053 Da
• Monoisotopic Mass: 231.053 Da
• Topological Polar Surface Area: 64.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 330.000
• 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