GRADE & PURITY Moligand™, ≥98%

Synonyms

KL 255 | 858YGI5PIT | Bupranol | Q425838 | Bupranololum | DTXCID202704 | UNII-858YGI5PIT | 1-(tert-butylamino)-3-(2-chloro-5-methylphenoxy)propan-2-ol | D07590 | F81732 | KL-255 [AS HYDROCHLORIDE] | BUPRANOLOL | BUPRANOLOL [INN] | 1-(tert-Butylamino)-3-(2

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

Store at +4°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

KL 255 | 858YGI5PIT | Bupranol | Q425838 | Bupranololum | DTXCID202704 | UNII-858YGI5PIT | 1-(tert-butylamino)-3-(2-chloro-5-methylphenoxy)propan-2-ol | D07590 | F81732 | KL-255 [AS HYDROCHLORIDE] | BUPRANOLOL | BUPRANOLOL [INN] | 1-(tert-Butylamino)-3-(2

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Potent non-selective β adrenoceptor antagonist (K i values are 5.2, 50 and 170 nM at β 2 , β 1 and β 3 , respectively). Similar potency to propranolol.

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of β 1-adrenoceptor;Antagonist of β 2-adrenoceptor;Antagonist of β 3-adrenoceptor

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504750572
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504750572
• Canonical Smiles: CC1=CC(=C(C=C1)Cl)OCC(CNC(C)(C)C)O
• IUPAC Name: 1-(tert-butylamino)-3-(2-chloro-5-methylphenoxy)propan-2-ol
• InChIKey: HQIRNZOQPUAHHV-UHFFFAOYSA-N
• INCHI: 1S/C14H22ClNO2/c1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3
• Isomeric SMILES: CC1=CC(=C(C=C1)Cl)OCC(CNC(C)(C)C)O
• Molecular Weight: 271.78
• Reaxy-Rn: 2272923
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2272923&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Toluenes Chlorobenzenes Alkyl aryl ethers Aryl chlorides Secondary alcohols 1,2-aminoalcohols Dialkylamines Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Toluene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - 1,2-aminoalcohol - Secondary alcohol - Secondary amine - Secondary aliphatic amine - Ether - Organic oxygen compound - Alcohol - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Amine - Organonitrogen compound - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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

Associated Targets(Human)

ADRB2 Tclin Beta-2 adrenergic receptor (0 Activities)

Discover Target: ADRB2

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

ADRB3 Tclin Beta-3 adrenergic receptor (0 Activities)

Discover Target: ADRB3

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

ADRB1 Tclin Beta-1 adrenergic receptor (0 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

ADRB1 Tclin Adrenergic receptor beta (1214 Activities)

Discover Target: ADRB1

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 100 mM and in ethanol to 100 mM
• Molecular Weight: 271.780 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 271.134 Da
• Monoisotopic Mass: 271.134 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 242.000
• 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