3-Amino-2-hydroxy-4-phenylbutanamide hydrochloride - ≥95% , CAS No.247062-03-9

CAS: 247062-03-9 Cat. No.: A962922 Molecular Weight: 230.690

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CC(C(C(=O)N)O)N.Cl
• IUPAC Name: 3-amino-2-hydroxy-4-phenylbutanamide;hydrochloride
• InChIKey: CLQMCTADJQLZSO-UHFFFAOYSA-N
• INCHI: 1S/C10H14N2O2.ClH/c11-8(9(13)10(12)14)6-7-4-2-1-3-5-7;/h1-5,8-9,13H,6,11H2,(H2,12,14);1H
• Molecular Weight: 230.690

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: Amphetamines and derivatives Aralkylamines Monosaccharides Fatty amides Secondary alcohols Primary carboxylic acid amides Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Beta amino acid or derivatives - Amphetamine or derivatives - Aralkylamine - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Benzenoid - Monosaccharide - Carboxamide group - Secondary alcohol - Primary carboxylic acid amide - Alcohol - Organooxygen compound - Organonitrogen compound - Primary amine - Primary aliphatic amine - Hydrochloride - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - 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: 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: 230.690 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 230.082 Da
• Monoisotopic Mass: 230.082 Da
• Topological Polar Surface Area: 89.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 191.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3