1H-Pyrrolo[2,3-b]pyridine-5-carboxylic acid methyl ester - ≥97% , CAS No.849067-96-5

CAS: 849067-96-5 Cat. No.: H331532 Molecular Weight: 176.18 EC Number: 879-616-4

GRADE & PURITY ≥97%

Synonyms

1H-Pyrrolo[2,3-b]pyridine-5-carboxylic acid methyl ester | A1-04834 | 1H-pyrrolo[2,3-b]pyridin-5-carboxylic acid methyl ester | 1H-Pyrrolo[2,3-b]pyridine-5-carboxylic acidmethyl ester | Methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate | methyl1H-pyrrolo[2,3

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

1H-Pyrrolo[2, 3-b]pyridine-5-carboxylic acid methyl ester | A1-04834 | 1H-pyrrolo[2, 3-b]pyridin-5-carboxylic acid methyl ester | 1H-Pyrrolo[2, 3-b]pyridine-5-carboxylic acidmethyl ester | Methyl-1H-pyrrolo[2, 3-b]pyridine-5-carboxylate | methyl1H-pyrrolo[2, 3

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%

Names and Identifiers

• Pubchem Sid: 504769301
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769301
• Canonical Smiles: COC(=O)C1=CN=C2C(=C1)C=CN2
• IUPAC Name: methyl 1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• InChIKey: HUOFVBYYMPMLBQ-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2O2/c1-13-9(12)7-4-6-2-3-10-8(6)11-5-7/h2-5H,1H3,(H,10,11)
• Isomeric SMILES: COC(=O)C1=CN=C2C(=C1)C=CN2
• Molecular Weight: 176.18
• Reaxy-Rn: 14372024
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14372024&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyridines
• 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: Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Pyrrolopyridine - Pyridine - Pyrrole - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. 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: 176.170 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 176.059 Da
• Monoisotopic Mass: 176.059 Da
• Topological Polar Surface Area: 55.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 208.000
• 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