Olodaterol Hydrochloride - ≥98% , Beta-2 adrenergic receptor agonist, CAS No.869477-96-3, Beta-2 adrenergic receptor agonist

CAS: 869477-96-3 Cat. No.: O347224 Molecular Weight: 422.9 EC Number: 810-630-5

GRADE & PURITY ≥98%

Synonyms

2H-1,4-Benzoxazin-3(4H)-one, 6-hydroxy-8-[(1R)-1-hydroxy-2-[[2-(4-methoxyphenyl)-1,1-dimethylethyl]amino]ethyl]-, hydrochloride (1:1) | BDBM50538807 | OLODATEROL HYDROCHLORIDE [ORANGE BOOK] | 65R445W3V9 | Striverdi respimat (TN) | tert-butyl-1, 1, 3, 3-te

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Olodaterol is a long acting β-adrenoceptor agonist used as an inhalation for treating patients with chronic obstructive pulmonary disease (COPD).

Specifications

Synonyms

2H-1, 4-Benzoxazin-3(4H)-one, 6-hydroxy-8-[(1R)-1-hydroxy-2-[[2-(4-methoxyphenyl)-1, 1-dimethylethyl]amino]ethyl]-, hydrochloride (1:1) | BDBM50538807 | OLODATEROL HYDROCHLORIDE [ORANGE BOOK] | 65R445W3V9 | Striverdi respimat (TN) | tert-butyl-1, 1, 3, 3-te

Specifications & Purity

≥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.

Action Type

AGONIST

Mechanism of action

Beta-2 adrenergic receptor agonist

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504766663
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766663
• Canonical Smiles: CC(C)(CC1=CC=C(C=C1)OC)NCC(C2=C3C(=CC(=C2)O)NC(=O)CO3)O.Cl
• IUPAC Name: 6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
• InChIKey: KCEHVJZZIGJAAW-FERBBOLQSA-N
• INCHI: 1S/C21H26N2O5.ClH/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17;/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26);1H/t18-;/m0./s1
• Isomeric SMILES: CC(C)(CC1=CC=C(C=C1)OC)NC[C@@H](C2=C3C(=CC(=C2)O)NC(=O)CO3)O.Cl
• Molecular Weight: 422.9
• Reaxy-Rn: 12411794
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12411794&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazines
      • Subclass Benzoxazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazines
• Subclass: Benzoxazinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazinones
• Alternative Parents: Amphetamines and derivatives Benzomorpholines Phenylpropanes Phenoxy compounds Methoxybenzenes Anisoles 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Aralkylamines Secondary carboxylic acid amides Secondary alcohols 1,2-aminoalcohols Lactams Amino acids and derivatives Oxacyclic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Hydrochlorides Carbonyl compounds Aromatic alcohols Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazinone - Amphetamine or derivatives - Benzomorpholine - Phenylpropane - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Monocyclic benzene moiety - Oxazinane - Benzenoid - Secondary carboxylic acid amide - Secondary alcohol - Amino acid or derivatives - 1,2-aminoalcohol - Carboxamide group - Lactam - Secondary amine - Azacycle - Oxacycle - Ether - Secondary aliphatic amine - Carboxylic acid derivative - Hydrochloride - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Alcohol - Amine - Aromatic alcohol - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.
• External Descriptors: hydrochloride

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

Associated Targets(Human)

ADRB1 Tclin Beta-1 adrenergic receptor (1 Activities)

Discover Target: ADRB1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

Discover Target: ADRB2

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

ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

Discover Target: ADRB1

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Melt Point(°C): 153-155° C
• Molecular Weight: 422.900 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 422.161 Da
• Monoisotopic Mass: 422.161 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 521.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

References

1. Le Wang, Zhaobin Lei, Guanjie Zhang, Yang Cheng, Mingwei Zhong, Guangyong Zhang, Sanyuan Hu.  (2024)  Olodaterol promotes thermogenesis in brown adipocytes via regulation of the β2-AR/cAMP/PKA signaling pathway.  BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS,      [PMID:38382361] [10.1016/j.bbrc.2024.149689]