3-Methylfuro[3,2-b]pyridine-2-carboxylic acid - ≥98% , CAS No.107096-09-3

CAS: 107096-09-3 Cat. No.: M1017193 Molecular Weight: 177.160

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(OC2=C1N=CC=C2)C(=O)O
• IUPAC Name: 3-methylfuro[3,2-b]pyridine-2-carboxylic acid
• InChIKey: CNUBKCREEQZXNE-UHFFFAOYSA-N
• INCHI: 1S/C9H7NO3/c1-5-7-6(3-2-4-10-7)13-8(5)9(11)12/h2-4H,1H3,(H,11,12)
• Molecular Weight: 177.160

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Furopyridines
• Alternative Parents: Furoic acids Pyridines and derivatives Heteroaromatic compounds Oxacyclic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Furopyridine - Furoic acid or derivatives - Furoic acid - Pyridine - Furan - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Oxacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as furopyridines. These are aromatic heterocyclic compounds containing a furopyridine ring system, which consists of a furan ring fused to a pyridine ring.
• 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: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 177.043 Da
• Monoisotopic Mass: 177.043 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 219.000
• 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