(S)-2-Amino-3-(2，4-difluorophenyl)propanoic acid - ≥97% , CAS No.31105-93-8

CAS: 31105-93-8 Cat. No.: A710028 Molecular Weight: 201.17 EC Number: 846-817-3

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1F)F)CC(C(=O)O)N
• IUPAC Name: (2S)-2-amino-3-(2,4-difluorophenyl)propanoic acid
• InChIKey: UEFLPVKMPDEMFW-QMMMGPOBSA-N
• INCHI: 1S/C9H9F2NO2/c10-6-2-1-5(7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,12H2,(H,13,14)/t8-/m0/s1
• Isomeric SMILES: C1=CC(=C(C=C1F)F)C[C@@H](C(=O)O)N
• Molecular Weight: 201.17
• Reaxy-Rn: 2841701
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2841701&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Phenylalanine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Phenylalanine and derivatives
• Alternative Parents: Phenylpropanoic acids Amphetamines and derivatives L-alpha-amino acids Aralkylamines Fluorobenzenes Aryl fluorides Quaternary ammonium salts Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organic oxides Organofluorides Carbonyl compounds Organic salts Organic zwitterions Monoalkylamines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - 3-phenylpropanoic-acid - Alpha-amino acid - Amphetamine or derivatives - L-alpha-amino acid - Aralkylamine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Quaternary ammonium salt - Carboxylic acid salt - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organohalogen compound - Primary aliphatic amine - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Carbonyl group - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: 201.170 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 201.06 Da
• Monoisotopic Mass: 201.06 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 213.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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