3-(2,5-dimethyl-1H-pyrrol-1-yl)-3-(4-fluorophenyl)propanoic acid - ≥90% , CAS No.866040-75-7

CAS: 866040-75-7 Cat. No.: D948378 Molecular Weight: 261.3 PubChem CID: 3725920

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(N1C(CC(=O)O)C2=CC=C(C=C2)F)C
• IUPAC Name: 3-(2,5-dimethylpyrrol-1-yl)-3-(4-fluorophenyl)propanoic acid
• InChIKey: ACJYWEWYQOPYSW-UHFFFAOYSA-N
• INCHI: 1S/C15H16FNO2/c1-10-3-4-11(2)17(10)14(9-15(18)19)12-5-7-13(16)8-6-12/h3-8,14H,9H2,1-2H3,(H,18,19)
• Isomeric SMILES: CC1=CC=C(N1C(CC(=O)O)C2=CC=C(C=C2)F)C
• PubChem CID: 3725920
• Molecular Weight: 261.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Fluorobenzenes Substituted pyrroles Aryl fluorides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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: 261.290 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 261.117 Da
• Monoisotopic Mass: 261.117 Da
• Topological Polar Surface Area: 42.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 305.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1