Florfenicol amine - ≥98% , CAS No.76639-93-5

CAS: 76639-93-5 Cat. No.: F692855 PubChem CID: 156406

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)C1=CC=C(C=C1)C(C(CF)N)O
• IUPAC Name: (1R,2S)-2-amino-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
• InChIKey: XLSYLQDVLAXIKK-NXEZZACHSA-N
• INCHI: 1S/C10H14FNO3S/c1-16(14,15)8-4-2-7(3-5-8)10(13)9(12)6-11/h2-5,9-10,13H,6,12H2,1H3/t9-,10-/m1/s1
• Isomeric SMILES: CS(=O)(=O)C1=CC=C(C=C1)[C@H]([C@@H](CF)N)O
• Alternate CAS: 76639-93-5
• PubChem CID: 156406
• MeSH Entry Terms: florfenicol amine;Sch 40458;Sch-40458

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonyl compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonyl compounds
• Alternative Parents: Aralkylamines Sulfones Secondary alcohols 1,2-aminoalcohols Organopnictogen compounds Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Aromatic alcohols Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl group - Aralkylamine - Sulfone - Sulfonyl - 1,2-aminoalcohol - Secondary alcohol - Organic nitrogen compound - Hydrocarbon derivative - Aromatic alcohol - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Amine - Alkyl halide - Alkyl fluoride - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
• 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: 247.290 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 247.068 Da
• Monoisotopic Mass: 247.068 Da
• Topological Polar Surface Area: 88.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 307.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

References

1. Keyang Lai, Jun Xu, Kai Luo, Min Xie, Yuan Chen, Fan Li, Yaomin Zhou, Lihui Gong, Yonghua Xiong, Weihua Lai.  (2024)  Lateral flow immunoassay based on aggregation induced emission nanobeads for the sensitive and accurate detection of chloramphenicol in pig hair.  ANALYTICAL BIOCHEMISTRY,      [PMID:39608623] [10.1016/j.ab.2024.115728]