4-Chloro-D-phenylalanine Hydrochloride - ≥98% , CAS No.147065-05-2

CAS: 147065-05-2 Cat. No.: C153284 Molecular Weight: 236.09 Beilstein Registry Number: 14(4)1674 PubChem CID: 45357975

GRADE & PURITY ≥98%

Synonyms

4-Chloro-D-phenylalanine HCl | D-Phenylalanine, 4-chloro-, hydrochloride (1:1) | MFCD03095607 | (2R)-2-AMINO-3-(4-CHLOROPHENYL)PROPANOIC ACID HYDROCHLORIDE | (2R)-2-amino-3-(4-chlorophenyl)propanoic acid;hydrochloride | UNII-BD72V2FZ8G | 4-Chloro-D-Phenyl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-Chloro-D-phenylalanine HCl | D-Phenylalanine, 4-chloro-, hydrochloride (1:1) | MFCD03095607 | (2R)-2-AMINO-3-(4-CHLOROPHENYL)PROPANOIC ACID HYDROCHLORIDE | (2R)-2-amino-3-(4-chlorophenyl)propanoic acid;hydrochloride | UNII-BD72V2FZ8G | 4-Chloro-D-Phenyl

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488201166
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201166
• Canonical Smiles: C1=CC(=CC=C1CC(C(=O)O)N)Cl.Cl
• IUPAC Name: (2R)-2-amino-3-(4-chlorophenyl)propanoic acid;hydrochloride
• InChIKey: PFOCEDBJFKVRHU-DDWIOCJRSA-N
• INCHI: 1S/C9H10ClNO2.ClH/c10-7-3-1-6(2-4-7)5-8(11)9(12)13;/h1-4,8H,5,11H2,(H,12,13);1H/t8-;/m1./s1
• Isomeric SMILES: C1=CC(=CC=C1C[C@H](C(=O)O)N)Cl.Cl
• PubChem CID: 45357975
• Molecular Weight: 236.09
• Beilstein: 14(4)1674
• Reaxy-Rn: 3572265

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 D-alpha-amino acids Amphetamines and derivatives Chlorobenzenes Aralkylamines Aryl chlorides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - 3-phenylpropanoic-acid - Alpha-amino acid - Amphetamine or derivatives - D-alpha-amino acid - Aralkylamine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organohalogen compound - Organochloride - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Primary amine - Carbonyl group - Hydrochloride - 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

• Solubility: Soluble in Methanol
• Sensitivity: Moisture sensitive.
• Specific Rotation[α]: 10° (C=1,H2O)
• Melt Point(°C): 235°C(lit.)
• Molecular Weight: 236.090 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 235.017 Da
• Monoisotopic Mass: 235.017 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 178.000
• 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: 2

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