N-Chloroacetyl-DL-phenylalanine - ≥97%(T) , CAS No.7765-11-9

CAS: 7765-11-9 Cat. No.: N159874 Peso molecular: 241.67 Número EC: 231-858-6

GRADE & PURITY ≥97%(T)

Synonyms

2-(2-chloroacetamido)-3-phenylpropanoic acid | AB02531 | InChI=1/C11H12ClNO3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16) | N-(Chloroacetyl)phenylalanine # | SCHEMBL995229 | Chloroac-DL-Phe-OH | NSC524047 | NSC-524047 | NSC77

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2-(2-chloroacetamido)-3-phenylpropanoic acid | AB02531 | InChI=1/C11H12ClNO3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5, 9H, 6-7H2, (H, 13, 14)(H, 15, 16) | N-(Chloroacetyl)phenylalanine # | SCHEMBL995229 | Chloroac-DL-Phe-OH | NSC524047 | NSC-524047 | NSC77

Especificaciones y pureza

≥97%(T)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%(T)

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CCl
• IUPAC Name: 2-[(2-chloroacetyl)amino]-3-phenylpropanoic acid
• InChIKey: FUHGSOAURCZWCC-UHFFFAOYSA-N
• INCHI: 1S/C11H12ClNO3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)
• Isómeros SMILES: C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CCl
• Peso molecular: 241.67
• Reaxy-Rn: 2736301
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2736301&ln=

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: N-acyl-alpha amino acids Phenylpropanoic acids Amphetamines and derivatives Chloroacetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - 3-phenylpropanoic-acid - Amphetamine or derivatives - Monocyclic benzene moiety - Benzenoid - Chloroacetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl chloride - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - 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

• Punto de fusión (°C): 127 °C
• Peso molecular: 241.670 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 241.051 Da
• Monoisotopic Mass: 241.051 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 252.000
• 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