rac Metoprolol-d7 - Moligand™, ≥98%,≥99 atom% D , CAS No.959787-96-3

CAS: 959787-96-3 Cat. No.: R334371 Molecular Weight: 274.41 EC Number: 874-692-5

GRADE & PURITY Moligand™, ≥98%,≥99 atom% D

Synonyms

Metoprolol-d7 | 1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol | 1-[4-(2-Methoxyethyl)phenoxy]-3-[(1-methylethyl-d7)amino]-2-propanol

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

rac Metoprolol-d7 is a labeled β1 selective aryloxypropanolamine andrenergic antagonist that is used in the treatment of a variety of cardiovascular disorders.

Specifications

Synonyms

Metoprolol-d7 | 1-(1, 1, 1, 2, 3, 3, 3-heptadeuteriopropan-2-ylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol | 1-[4-(2-Methoxyethyl)phenoxy]-3-[(1-methylethyl-d7)amino]-2-propanol

Specifications & Purity

Moligand™, ≥98%, ≥99 atom% D

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.

Grade

Moligand™

Purity

≥98%, ≥99 atom% D

Names and Identifiers

• Canonical Smiles: CC(C)NCC(COC1=CC=C(C=C1)CCOC)O
• IUPAC Name: 1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
• InChIKey: IUBSYMUCCVWXPE-QLWPOVNFSA-N
• INCHI: 1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3/i1D3,2D3,12D
• Isomeric SMILES: [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])NCC(COC1=CC=C(C=C1)CCOC)O
• Alternate CAS: 51384-51-1(unlabeled)
• Molecular Weight: 274.41
• Reaxy-Rn: 1117585
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1117585&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Tyrosols and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Tyrosols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tyrosols and derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Secondary alcohols 1,2-aminoalcohols Dialkylamines Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tyrosol derivative - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - 1,2-aminoalcohol - Secondary alcohol - Secondary amine - Dialkyl ether - Secondary aliphatic amine - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Amine - Organic oxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tyrosols and derivatives. These are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group.
• 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 (1 Activities)

Discover Target: ADRB2

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

ADRB1 Tclin Beta-1 adrenergic receptor (2 Activities)

Discover Target: ADRB1

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

Chemical and Physical Properties

• Solubility: Soluble in Methanol and Water
• Molecular Weight: 274.410 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 274.227 Da
• Monoisotopic Mass: 274.227 Da
• Topological Polar Surface Area: 50.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 215.000
• Isotope Atom Count: 7
• 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