Bitolterol Mesylate - Moligand™, ≥98% , Beta-2 adrenergic receptor agonist, CAS No.30392-41-7, Beta-2 adrenergic receptor agonist

CAS: 30392-41-7 Cat. No.: B349411 Formula: C₂₉H₃₅NO₈S Molecular Weight: 557.66

GRADE & PURITY Moligand™, ≥98%

Synonyms

alpha((tert-Butylamino)methyl)-3,4-dihydroxybenzyl alcohol 3,4-di-p-toluate methanesulfonate (salt) | 4-(2-(TERT-BUTYLAMINO)-1-HYDROXYETHYL)-1,2-PHENYLENE BIS(4-METHYLBENZOATE) METHANESULFONATE (SALT) | 4-(2-(tert-butylamino)-1-hydroxyethyl)benzene-1,2-di

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Bitolterol mesylate is a diester-type agonist amine bronchodilator without significant cardiac side effects.

Specifications

Synonyms

alpha((tert-Butylamino)methyl)-3,4-dihydroxybenzyl alcohol 3,4-di-p-toluate methanesulfonate (salt) | 4-(2-(TERT-BUTYLAMINO)-1-HYDROXYETHYL)-1,2-PHENYLENE BIS(4-METHYLBENZOATE) METHANESULFONATE (SALT) | 4-(2-(tert-butylamino)-1-hydroxyethyl)benzene-1,2-di

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Beta-2 adrenergic receptor agonist

Purity

≥98%

Names and Identifiers

Canonical Smiles

CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C(CNC(C)(C)C)O)OC(=O)C3=CC=C(C=C3)C.CS(=O)(=O)O

IUPAC Name

[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;methanesulfonic acid

InChIKey

HODFCFXCOMKRCG-UHFFFAOYSA-N

INCHI

1S/C28H31NO5.CH4O3S/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4)

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C(CNC(C)(C)C)O)OC(=O)C3=CC=C(C=C3)C.CS(=O)(=O)O

Molecular Weight

557.66

Reaxy-Rn

4103660

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4103660&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: Benzoic acid esters Phenol esters Phenoxy compounds Benzoyl derivatives Toluenes Aralkylamines Dicarboxylic acids and derivatives Alkanesulfonic acids Organosulfonic acids Sulfonyls Methanesulfonates Secondary alcohols Amino acids and derivatives Carboxylic acid esters 1,2-aminoalcohols Dialkylamines Aromatic alcohols Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Not available
• Substituents: Depside backbone - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Aralkylamine - Toluene - Monocyclic benzene moiety - Benzenoid - Dicarboxylic acid or derivatives - Alkanesulfonic acid - Methanesulfonate - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Amino acid or derivatives - Secondary alcohol - Carboxylic acid ester - 1,2-aminoalcohol - Secondary amine - Carboxylic acid derivative - Secondary aliphatic amine - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organic nitrogen compound - Amine - Aromatic alcohol - Organonitrogen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• External Descriptors: diester - methanesulfonate salt - carboxylic ester - secondary alcohol

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: 557.700 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 10
• Exact Mass: 557.208 Da
• Monoisotopic Mass: 557.208 Da
• Topological Polar Surface Area: 148.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 751.000
• 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

XLogP3