2-(Trifluoromethyl)-D-phenylalanine - ≥98% , CAS No.130930-49-3

CAS: 130930-49-3 Cat. No.: T114015 Peso molecular: 233.19 PubChem CID: 7005100

GRADE & PURITY ≥98%

Synonyms

AKOS016843045 | AC-5861 | SCHEMBL503201 | (2R)-2-azaniumyl-3-[2-(trifluoromethyl)phenyl]propanoate | 2-(Trifluoromethyl)-D-phenyalanine (H-D-Phe(2-CF3)-OH) | A850818 | DTXSID30426491 | D-2-TRIFLUOROMETHYLPHE | AM83481 | IOABLDGLYOGEHY-MRVPVSSYSA-N | 2-(Tr

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AKOS016843045 | AC-5861 | SCHEMBL503201 | (2R)-2-azaniumyl-3-[2-(trifluoromethyl)phenyl]propanoate | 2-(Trifluoromethyl)-D-phenyalanine (H-D-Phe(2-CF3)-OH) | A850818 | DTXSID30426491 | D-2-TRIFLUOROMETHYLPHE | AM83481 | IOABLDGLYOGEHY-MRVPVSSYSA-N | 2-(Tr

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504764479
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764479
• Sonrisas canónicas: C1=CC=C(C(=C1)CC(C(=O)O)N)C(F)(F)F
• IUPAC Name: (2R)-2-amino-3-[2-(trifluoromethyl)phenyl]propanoic acid
• InChIKey: IOABLDGLYOGEHY-MRVPVSSYSA-N
• INCHI: 1S/C10H10F3NO2/c11-10(12,13)7-4-2-1-3-6(7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m1/s1
• Isómeros SMILES: C1=CC=C(C(=C1)C[C@H](C(=O)O)N)C(F)(F)F
• WGK Alemania: 3
• PubChem CID: 7005100
• Peso molecular: 233.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase 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
• Clase: 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 Trifluoromethylbenzenes Amphetamines and derivatives D-alpha-amino acids Aralkylamines Quaternary ammonium salts Carboxylic acid salts Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Monoalkylamines Organic oxides Organic salts Carbonyl compounds Organic zwitterions Organofluorides Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - 3-phenylpropanoic-acid - Alpha-amino acid - Amphetamine or derivatives - Trifluoromethylbenzene - D-alpha-amino acid - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Quaternary ammonium salt - Carboxylic acid salt - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic zwitterion - Primary aliphatic amine - Organic salt - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 233.190 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 233.066 Da
• Monoisotopic Mass: 233.066 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 255.000
• 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