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· · COA & SDS available for every product · Same-day shipping on in-stock items Bitolterol , CAS No.30392-40-6
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)
Specifications 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-, Show more
Product Properties 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
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
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
Advanced Data Taxonomic Classification 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 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 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 - 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.
3D Structure Associated Targets(non-human) Mechanisms of Action Certificates (CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Molecular Weight 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
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