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Bitolterol , CAS No.30392-40-6

COA

Cas Number: 30392-40-6
Molecular Weight: 461.5
PubChem CID: 35330

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Item Number

B667888

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SKU	Size	Availability	Price	Qty
B667888-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
B667888-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

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Class A GPCR (4138)

Basic Description

Synonyms	Bitolterol \| Bitolterolum \| 9KY0QXD6LI \| CHEBI:3133 \| DTXSID1022683 \| 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-to

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 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
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

Associated Targets(non-human)

SARS-CoV-2 (38078 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
INCHI	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
InChIKey	FZGVEKPRDOIXJY-UHFFFAOYSA-N
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
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
PubChem CID	35330
Molecular Weight	461.5

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical 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 Å²
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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