1-methyl-1h-pyrrolo[2,3-b]pyridine-5-carboxylic acid - ≥97% , CAS No.934568-20-4

CAS: 934568-20-4 Cat. No.: M178302 Molecular Weight: 176.175 EC Number: 986-630-5

GRADE & PURITY ≥97%

Synonyms

1-METHYL-7-AZAINDOLE-5-CARBOXYLIC ACID | EN300-3048432 | Z1198306540 | SY097941 | A859768 | AS-33629 | 1-Methylpyrrolo[2,3-b]pyridine-5-carboxylic acid | 1H-Pyrrolo[2,3-b]pyridine-5-carboxylic acid,1-methyl- | QAEFMEIYIBNWLW-UHFFFAOYSA-N | DTXSID00677993

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-METHYL-7-AZAINDOLE-5-CARBOXYLIC ACID | EN300-3048432 | Z1198306540 | SY097941 | A859768 | AS-33629 | 1-Methylpyrrolo[2, 3-b]pyridine-5-carboxylic acid | 1H-Pyrrolo[2, 3-b]pyridine-5-carboxylic acid, 1-methyl- | QAEFMEIYIBNWLW-UHFFFAOYSA-N | DTXSID00677993

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1C=CC2=CC(=CN=C21)C(=O)O
• IUPAC Name: 1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid
• InChIKey: QAEFMEIYIBNWLW-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2O2/c1-11-3-2-6-4-7(9(12)13)5-10-8(6)11/h2-5H,1H3,(H,12,13)
• Isomeric SMILES: CN1C=CC2=CC(=CN=C21)C(=O)O
• Molecular Weight: 176.175
• Reaxy-Rn: 19908806
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19908806&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 N-methylpyrroles Heteroaromatic compounds Carboxylic acids 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 - N-methylpyrrole - Pyridine - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Carboxylic acid - 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 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: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 176.059 Da
• Monoisotopic Mass: 176.059 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 220.000
• 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