Reproterol - Moligand™, ≥98% , Beta-2 adrenergic receptor agonist, CAS No.54063-54-6, Beta-2 adrenergic receptor agonist

CAS: 54063-54-6 Cat. No.: R340637 Formula: C₁₈H₂₃N₅O₅ Molecular Weight: 389.41 PubChem CID: 25654

GRADE & PURITY Moligand™, ≥98%

Synonyms

REPROTEROL [MI] | BRN 0590567 | Reproterol [INN:BAN] | 11941YC6RN | 7-(3-((2-(3,5-Dihydroxyphenyl)-2-hydroxyethyl)amino)propyl)theophylline | Theophylline, 7-(3-((2-(3,5-dihydroxyphenyl)-2-hydroxyethyl)amino)propyl)- | DB12846 | 7-(3-((.BETA.,3,5-TRIHYDRO

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Reproterol is a dual acting β2-adrenoceptor agonist and PDE inhibitor. The theophylline constituent of Reproterol inhibits phosphodiesterase activity induced by adenylyl cyclase. Reproterol has the potential for asthma research.

Specifications

Synonyms

REPROTEROL [MI] | BRN 0590567 | Reproterol [INN:BAN] | 11941YC6RN | 7-(3-((2-(3,5-Dihydroxyphenyl)-2-hydroxyethyl)amino)propyl)theophylline | Theophylline, 7-(3-((2-(3,5-dihydroxyphenyl)-2-hydroxyethyl)amino)propyl)- | DB12846 | 7-(3-((.BETA.,3,5-TRIHYDRO

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%

Product Properties

ALogP

-0.5

Names and Identifiers

Pubchem Sid

528773325

Canonical Smiles

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCNCC(C3=CC(=CC(=C3)O)O)O

IUPAC Name

7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione

InChIKey

WVLAAKXASPCBGT-UHFFFAOYSA-N

INCHI

1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCNCC(C3=CC(=CC(=C3)O)O)O

PubChem CID

25654

Molecular Weight

389.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Xanthines
• Alternative Parents: 6-oxopurines Alkaloids and derivatives Resorcinols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Pyrimidones Aralkylamines N-substituted imidazoles Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Lactams Secondary alcohols Ureas 1,2-aminoalcohols Dialkylamines Azacyclic compounds Aromatic alcohols Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Resorcinol - 1-hydroxy-4-unsubstituted benzenoid - Pyrimidone - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Phenol - Pyrimidine - Benzenoid - Monocyclic benzene moiety - N-substituted imidazole - Vinylogous amide - Azole - Heteroaromatic compound - Imidazole - 1,2-aminoalcohol - Lactam - Urea - Secondary alcohol - Azacycle - Secondary aliphatic amine - Secondary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic alcohol - Alcohol - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 192-197° C (dec.)
• Molecular Weight: 389.400 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 389.17 Da
• Monoisotopic Mass: 389.17 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 569.000
• 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: 1