5-ALA benzyl ester hydrochloride - ≥98% , CAS No.163271-32-7

CAS: 163271-32-7 Cat. No.: A730562 Molecular Weight: 257.71 PubChem CID: 22253144

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)COC(=O)CCC(=O)CN.Cl
• IUPAC Name: benzyl 5-amino-4-oxopentanoate;hydrochloride
• InChIKey: GHMCTRQKEALPCK-UHFFFAOYSA-N
• INCHI: 1S/C12H15NO3.ClH/c13-8-11(14)6-7-12(15)16-9-10-4-2-1-3-5-10;/h1-5H,6-9,13H2;1H
• Isomeric SMILES: C1=CC=C(C=C1)COC(=O)CCC(=O)CN.Cl
• PubChem CID: 22253144
• Molecular Weight: 257.71

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 Delta 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: Delta amino acids and derivatives
• Alternative Parents: Benzyloxycarbonyls Gamma-keto acids and derivatives Fatty acid esters Alpha-amino ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Delta amino acid or derivatives - Benzyloxycarbonyl - Gamma-keto acid - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Keto acid - Alpha-aminoketone - Carboxylic acid ester - Ketone - Monocarboxylic acid or derivatives - Primary aliphatic amine - Amine - Organooxygen compound - Primary amine - Hydrochloride - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as delta amino acids and derivatives. These are compounds containing a carboxylic acid group and an amino group at the C5 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 257.709 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 257.082 Da
• Monoisotopic Mass: 257.082 Da
• Topological Polar Surface Area: 69.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 234.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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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