Bitolterol , CAS No.30392-40-6

CAS: 30392-40-6 Cat. No.: B667888 Fórmula: C₂₈H₃₁NO₅ Peso molecular: 461.5 PubChem CID: 35330

Synonyms

Bitolterol|Bitolterolum|WIN 32784|Bitolterol (INN)|4-(2-(tert-butylamino)-1-hydroxyethyl)-1,2-phenylene bis(4-methylbenzoate)|BITOLTEROL [INN]|4-[2-(tert-Butylamino)-1-hydroxyethyl]-o-phenylene di-p-toluate|Benzoic acid, 4-methyl-, 4-(2-((1,1-dimethylethyl)amino)-1-hydroxyethyl)-1,2-phenylene ester|Benzoic acid, 4-methyl-, 1,1'-[4-[2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl]-1,2-phenylene] ester|Bitolterolum [INN-Latin]|4-(2-(tert-butylamino)-1-hydroxyethyl)-o-phenylene di-p-toluate|Bitolterol [INN:BAN]|bis(4-methylbenzoic acid) 4-[2-(tert-butylamino)-1-hydroxyethyl]-1,2-phenylene ester|p-Toluic acid, 4-[2-(tert-butylamino)-1-hydroxyethyl]-o-phenylene ester ; S 1540|[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate|BITOLTEROL [MI]|4-(2-(tert-Butylamino)-1-hydroxyethyl-o-phenylene di-p-toluate|4-(2-(tert-Butylamino)-1-hydroxyethyl-1,2-phenylen di-4-toluat|BITOLTEROL [VANDF]|BITOLTEROL [WHO-DD]|.ALPHA.((TERT-BUTYLAMINO)METHYL)-3,4-DIHYDROXYBENZYL ALCOHOL 3,4-DI-P-TOLUATE|4-[2-(tert-Butylamino)-1-hydroxyethyl]-2-[(4-methylbenzoyl)oxy]phenyl 4-methylbenzoate #|4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate)|4-{2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl}benzene-1,2-diyl bis(4-methylbenzoate)

Storage

Room temperature

Especificaciones

Sinónimos

Bitolterol | Bitolterolum | WIN 32784 | Bitolterol (INN) | 4-(2-(tert-butylamino)-1-hydroxyethyl)-1,2-phenylene bis(4-methylbenzoate) | BITOLTEROL [INN] | 4-[2-(tert-Butylamino)-1-hydroxyethyl]-o-phenylene di-p-toluate | Benzoic acid, 4-methyl-, 4-(2-((1,1-dimethylethyl)amino)-1-hydroxyethyl)-1,2-phenylene ester | Benzoic acid, 4-methyl-, Show more

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

AGONIST

Propiedades del producto

ALogP

5.2

Nombres e identificadores

Sonrisas canónicas

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

IUPAC Name

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

InChIKey

FZGVEKPRDOIXJY-UHFFFAOYSA-N

INCHI

1S/C28H31NO5/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/h6-16,23,29-30H,17H2,1-5H3

Isómeros 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

PubChem CID

35330

Peso molecular

461.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: 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 Aralkylamines Toluenes Dicarboxylic acids and derivatives Amino acids and derivatives Carboxylic acid esters 1,2-aminoalcohols Secondary alcohols Dialkylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Aralkylamine - Toluene - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Secondary alcohol - Amino acid or derivatives - 1,2-aminoalcohol - Carboxylic acid ester - Secondary amine - Carboxylic acid derivative - Secondary aliphatic amine - Aromatic alcohol - Organic oxide - Alcohol - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Amine - Aromatic homomonocyclic compound
• Descripción: 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 - carboxylic ester - secondary alcohol - secondary amino compound - ethanolamines

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

Objetivos asociados (no humanos)

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Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 461.500 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 461.22 Da
• Monoisotopic Mass: 461.22 Da
• Topological Polar Surface Area: 84.900 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 658.000
• 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