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 Formule: C₁₈H₂₃N₅O₅ Poids moléculaire: 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

Vue d’ensemble

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

Synonymes

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

Spécifications et pureté

Moligand™, ≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

AGONIST

Mécanisme d'action

Beta-2 adrenergic receptor agonist

Pureté

≥98%

Propriétés du produit

• ALogP: -0.5

Noms et identifiants

• Pubchem Sid: 528773325
• Sourires canoniques: 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
• Isomères SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCNCC(C3=CC(=CC(=C3)O)O)O
• PubChem CID: 25654
• Poids moléculaire: 389.41

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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

Mécanismes d'action

Propriétés chimiques et physiques

• Point de fusion (°C): 192-197° C (dec.)
• Poids moléculaire: 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