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

CAS: 152148-64-6 Cat. No.: A288175 Molecular Weight: 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

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

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

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.

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Action Type

ANTAGONIST

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CN(CCC1=CC2=C(C=C1)C=CO2)C[C@@H]3CCCC4=C3C=CC=C4OC.CS(=O)(=O)O
• PubChem CID: 10366248
• Molecular Weight: 445.57

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Tetralins

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 4.46, Max Conc. mM: 10; Solvent:DMSO, Max Conc. mg/mL: 44.56, Max Conc. mM: 100
• Molecular Weight: 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

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