Ethyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate hydrochloride - ≥95% , CAS No.103404-89-3

CAS: 103404-89-3 Cat. No.: E1030985 Molecular Weight: 284.740

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(CC1=CNC2=C1C=C(C=C2)O)N.Cl
• IUPAC Name: ethyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate;hydrochloride
• InChIKey: ZPSOVZKVIHRWEL-UHFFFAOYSA-N
• INCHI: 1S/C13H16N2O3.ClH/c1-2-18-13(17)11(14)5-8-7-15-12-4-3-9(16)6-10(8)12;/h3-4,6-7,11,15-16H,2,5,14H2,1H3;1H
• Molecular Weight: 284.740

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Tryptamines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Tryptamines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Serotonins
• Alternative Parents: Alpha amino acid esters Indolyl carboxylic acids and derivatives 3-alkylindoles Hydroxyindoles 1-hydroxy-2-unsubstituted benzenoids Aralkylamines Fatty acid esters Substituted pyrroles Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Hydrochlorides Monoalkylamines Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Serotonin - Indolyl carboxylic acid derivative - Alpha-amino acid or derivatives - Hydroxyindole - 3-alkylindole - Indole - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Aralkylamine - Substituted pyrrole - Fatty acyl - Benzenoid - Pyrrole - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrochloride - Organonitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Primary amine - Carbonyl group - Organic nitrogen compound - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as serotonins. These are compounds containing a serotonin moiety, which consists of an indole that bears an aminoethyl a position 2 and a hydroxyl group at position 5.
• 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: 284.740 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 284.093 Da
• Monoisotopic Mass: 284.093 Da
• Topological Polar Surface Area: 88.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 298.000
• 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: 2

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