AP-521 - ≥98% , CAS No.151227-08-6

CAS: 151227-08-6 Cat. No.: A997340 PubChem CID: 9887401

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

AGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C(NCC2=C1C3=CC=CC=C3S2)C(=O)NCC4=CC5=C(C=C4)OCO5.Cl
• IUPAC Name: (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide;hydrochloride
• InChIKey: IPRJDKMLMDPMBH-XFULWGLBSA-N
• INCHI: 1S/C20H18N2O3S.ClH/c23-20(22-9-12-5-6-16-17(7-12)25-11-24-16)15-8-14-13-3-1-2-4-18(13)26-19(14)10-21-15;/h1-7,15,21H,8-11H2,(H,22,23);1H/t15-;/m1./s1
• Isomeric SMILES: C1[C@@H](NCC2=C1C3=CC=CC=C3S2)C(=O)NCC4=CC5=C(C=C4)OCO5.Cl
• Alternate CAS: 151227-08-6
• PubChem CID: 9887401

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 Alpha amino acid amides

• 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: Alpha amino acid amides
• Alternative Parents: 1-benzothiophenes Benzodioxoles Aralkylamines Benzenoids Thiophenes Heteroaromatic compounds Secondary carboxylic acid amides Acetals Dialkylamines Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Hydrochlorides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Benzodioxole - Benzothiophene - 1-benzothiophene - Aralkylamine - Benzenoid - Heteroaromatic compound - Thiophene - Carboxamide group - Secondary carboxylic acid amide - Acetal - Secondary aliphatic amine - Secondary amine - Oxacycle - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Amine - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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: 402.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 402.08 Da
• Monoisotopic Mass: 402.08 Da
• Topological Polar Surface Area: 87.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 533.000
• 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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