2,2-Difluoro-3-hydroxy-(3-pyridyl)propionic acid - ≥95% , CAS No.887354-54-3

CAS: 887354-54-3 Cat. No.: D1029141 Formula: C₈H₇F₂NO₃ Molecular Weight: 203.14 PubChem CID: 4427751

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CN=C1)C(C(C(=O)O)(F)F)O
• IUPAC Name: 2,2-difluoro-3-hydroxy-3-pyridin-3-ylpropanoic acid
• InChIKey: IUTDPIPPGFFXPD-UHFFFAOYSA-N
• INCHI: 1S/C8H7F2NO3/c9-8(10,7(13)14)6(12)5-2-1-3-11-4-5/h1-4,6,12H,(H,13,14)
• Isomeric SMILES: C1=CC(=CN=C1)C(C(C(=O)O)(F)F)O
• PubChem CID: 4427751
• Molecular Weight: 203.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Hydroxy acids and derivatives
      • Subclass Beta hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Hydroxy acids and derivatives
• Subclass: Beta hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta hydroxy acids and derivatives
• Alternative Parents: Pyridines and derivatives Heteroaromatic compounds Alpha-halocarboxylic acids Secondary alcohols Fluorohydrins Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Beta-hydroxy acid - Pyridine - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Heteroaromatic compound - Secondary alcohol - Fluorohydrin - Halohydrin - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Carboxylic acid - Monocarboxylic acid or derivatives - Alcohol - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic alcohol - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
• 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: 203.140 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 203.039 Da
• Monoisotopic Mass: 203.039 Da
• Topological Polar Surface Area: 70.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 223.000
• 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