DL-β-Phenylalanine - ≥98% , CAS No.614-19-7

CAS: 614-19-7 Cat. No.: P113810 Molecular Weight: 165.19 EC Number: 210-371-2

GRADE & PURITY ≥98%

Synonyms

beta-Aminohydrocinnamic acid | DL-beta-amino-beta-phenyl propionic acid | MFCD00008064 | BCP12759 | 3-aminophenylpropionic acid | A-Phe-OH | EN300-13591 | DL-3-AMINO-3-PHENYLPROPANOIC ACID | DL-ss-Phenylalanine | 3-amino-3-phenyl propionic acid | Benzenep

Storage

Room temperature

Shipped In

Normal

Overview

Soluble in hot water and alcohol, slightly soluble in water, alcohol and ether.

Specifications

Synonyms

beta-Aminohydrocinnamic acid | DL-beta-amino-beta-phenyl propionic acid | MFCD00008064 | BCP12759 | 3-aminophenylpropionic acid | A-Phe-OH | EN300-13591 | DL-3-AMINO-3-PHENYLPROPANOIC ACID | DL-ss-Phenylalanine | 3-amino-3-phenyl propionic acid | Benzenep

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488184254
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184254
• Canonical Smiles: C1=CC=C(C=C1)C(CC(=O)O)N
• IUPAC Name: 3-amino-3-phenylpropanoic acid
• InChIKey: UJOYFRCOTPUKAK-UHFFFAOYSA-N
• INCHI: 1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
• Isomeric SMILES: C1=CC=C(C=C1)C(CC(=O)O)N
• WGK Germany: 3
• Molecular Weight: 165.19
• Reaxy-Rn: 2803286
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2803286&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 Beta amino acids 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
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Phenylpropanoic acids Aralkylamines Benzene and substituted derivatives Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Beta amino acid or derivatives - 3-phenylpropanoic-acid - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid - Monocarboxylic acid or derivatives - Carboxylic acid - Amine - Organic oxide - Primary amine - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• External Descriptors: beta-amino acid

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 water
• Melt Point(°C): 234°C
• Molecular Weight: 165.190 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 165.079 Da
• Monoisotopic Mass: 165.079 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 153.000
• 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