Repinotan hydrochloride , CAS No.144980-77-8

CAS: 144980-77-8 Cat. No.: R1311132 PubChem CID: 198756

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: C1CC2=CC=CC=C2OC1CNCCCCN3C(=O)C4=CC=CC=C4S3(=O)=O.Cl
• IUPAC Name: 2-[4-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;hydrochloride
• InChIKey: IGKYREHZJIHPML-UNTBIKODSA-N
• INCHI: 1S/C21H24N2O4S.ClH/c24-21-18-8-2-4-10-20(18)28(25,26)23(21)14-6-5-13-22-15-17-12-11-16-7-1-3-9-19(16)27-17;/h1-4,7-10,17,22H,5-6,11-15H2;1H/t17-;/m1./s1
• Isómeros SMILES: C1CC2=CC=CC=C2O[C@H]1CNCCCCN3C(=O)C4=CC=CC=C4S3(=O)=O.Cl
• CAS alternativo: 144980-77-8
• PubChem CID: 198756
• Términos de entrada MeSH: 2-(4-((chroman-2-ylmethyl)amino)butyl)-1,1-dioxobenzo(d)isothiazolone hydrochloride;BAY X 3702;BAY X-3702;repinotan;repinotan hydrochloride

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzopyrans
• Alternative Parents: Benzothiazoles Aralkylamines Alkyl aryl ethers Benzenoids Organosulfonic acids and derivatives Amino acids and derivatives Oxacyclic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzopyran - 1,2-benzothiazole - Aralkylamine - Alkyl aryl ether - Benzenoid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Amino acid or derivatives - Oxacycle - Azacycle - Secondary amine - Ether - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
• 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

Propiedades químicas y físicas

• Peso molecular: 437.000 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 436.122 Da
• Monoisotopic Mass: 436.122 Da
• Topological Polar Surface Area: 84.100 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 647.000
• 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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