A 80426 mesylate - ≥98%(HPLC) , CAS No.152148-64-6

CAS: 152148-64-6 Cat. No.: A288175 Peso molecular: 445.57 PubChem CID: 10366248

GRADE & PURITY ≥98%(HPLC)

Synonyms

(R)-2-(Benzofuran-6-yl)-N-((5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl)-N-methylethanaminemethanesulfonate | A 80426 MESYLATE | AKOS024457060 | a-80426 mesylate | 2-(1-benzofuran-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Sinónimos

(R)-2-(Benzofuran-6-yl)-N-((5-methoxy-1, 2, 3, 4-tetrahydronaphthalen-1-yl)methyl)-N-methylethanaminemethanesulfonate | A 80426 MESYLATE | AKOS024457060 | a-80426 mesylate | 2-(1-benzofuran-6-yl)-N-[[(1R)-5-methoxy-1, 2, 3, 4-tetrahydronaphthalen-1-yl]methyl]-N

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

High affinityα2-adrenoceptor antagonist and selective 5-HT uptake inhibitor (Kivalues are 2.01 and 3.77 nM respectively). Displays low affinity at a variety of structurally homologous GPCRs.

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

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

Tipo de acción

ANTAGONIST

Pureza

≥98%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: CN(CCC1=CC2=C(C=C1)C=CO2)CC3CCCC4=C3C=CC=C4OC.CS(=O)(=O)O
• IUPAC Name: 2-(1-benzofuran-6-yl)-N-[[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-N-methylethanamine;methanesulfonic acid
• InChIKey: RKQPEIGWZATOHW-FYZYNONXSA-N
• INCHI: 1S/C23H27NO2.CH4O3S/c1-24(13-11-17-9-10-18-12-14-26-23(18)15-17)16-19-5-3-7-21-20(19)6-4-8-22(21)25-2;1-5(2,3)4/h4,6,8-10,12,14-15,19H,3,5,7,11,13,16H2,1-2H3;1H3,(H,2,3,4)/t19-;/m0./s1
• Isómeros SMILES: CN(CCC1=CC2=C(C=C1)C=CO2)C[C@@H]3CCCC4=C3C=CC=C4OC.CS(=O)(=O)O
• PubChem CID: 10366248
• Peso molecular: 445.57

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Tetralins

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Tetralins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetralins
• Alternative Parents: Phenethylamines Benzofurans Anisoles Aralkylamines Alkyl aryl ethers Sulfonyls Organosulfonic acids Methanesulfonates Heteroaromatic compounds Furans Alkanesulfonic acids Trialkylamines Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Tetralin - Benzofuran - Phenethylamine - Anisole - Phenol ether - Alkyl aryl ether - Aralkylamine - Furan - Methanesulfonate - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Tertiary amine - Tertiary aliphatic amine - Ether - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
• 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

• Solubilidad: Solvent:water, Max Conc. mg/mL: 4.46, Max Conc. mM: 10; Solvent:DMSO, Max Conc. mg/mL: 44.56, Max Conc. mM: 100
• Peso molecular: 445.600 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 445.192 Da
• Monoisotopic Mass: 445.192 Da
• Topological Polar Surface Area: 88.400 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 534.000
• 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

XLogP3