Methyl indolizine-7-carboxylate - ≥98% , CAS No.887602-89-3

CAS: 887602-89-3 Cat. No.: M187791 Molecular Weight: 175.18

GRADE & PURITY ≥98%

Synonyms

methyl indolizine-7-carboxylate | SY027259 | A842888 | DTXSID70659443 | J-522609 | 7-Indolizinecarboxylic acid, methyl ester | FT-0645552 | MFCD10566763 | 7-Indolizinecarboxylicacid,methyl ester | SCHEMBL21816172 | 1-BOC-4-[(2-BROMO-PHENYLAMINO)-METHYL]-P

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

methyl indolizine-7-carboxylate | SY027259 | A842888 | DTXSID70659443 | J-522609 | 7-Indolizinecarboxylic acid, methyl ester | FT-0645552 | MFCD10566763 | 7-Indolizinecarboxylicacid, methyl ester | SCHEMBL21816172 | 1-BOC-4-[(2-BROMO-PHENYLAMINO)-METHYL]-P

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC2=CC=CN2C=C1
• IUPAC Name: methyl indolizine-7-carboxylate
• InChIKey: BVQIGDNWKHPLOE-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO2/c1-13-10(12)8-4-6-11-5-2-3-9(11)7-8/h2-7H,1H3
• Isomeric SMILES: COC(=O)C1=CC2=CC=CN2C=C1
• Molecular Weight: 175.18
• Reaxy-Rn: 10245947
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10245947&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: Pyridinecarboxylic acids Pyrroles Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolizine - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Pyridine - Pyrrole - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - 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: 175.180 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 175.063 Da
• Monoisotopic Mass: 175.063 Da
• Topological Polar Surface Area: 30.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 205.000
• 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