Cimaterol-d7 - Moligand™,≥98%,≥98 atom% D , CAS No.1228182-44-2

CAS: 1228182-44-2 Cat. No.: C266128 Molecular Weight: 226.33 EC Number: 688-170-8

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

Synonyms

1228182-44-2 | 2-amino-5-(1-hydroxy-2-{[(1,1,1,2,3,3,3-?H?)propan-2-yl]amino}ethyl)benzonitrile | Cimaterol D7 | 2-Amino-5-(1-hydroxy-2-isopropyl-d7-aminoethyl)benzonitrile | F90650 | Cimaterol-d7 | DTXSID70746842 | J-004862 | HY-100935S | 2-amino-5-[2-(1

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Cimaterol-d7 may be used as an internal standard for the determination of cimaterol in:

Bovine urine samples by ultra-performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS).

Bovine muscles by molecular imprinted polymers (MIPs) with ion trap LC-MS.

Animal muscles and viscera samples by QuEChERS (quick, easy, cheap, effective, rugged and safe) extraction and LC-MS/MS.

Cimaterol-d7 is the deuterium labeled Cimaterol. Cimaterol is a potent agonist of β-adrenergic receptors (pEC50s=8.13, 8.78, and 6.62 for human β1, β2, and β3, respectively). Cimaterol has been used in farmed animals to increase carcass mass and to alter muscle and fat deposition.

Specifications

Synonyms

1228182-44-2 | 2-amino-5-(1-hydroxy-2-{[(1, 1, 1, 2, 3, 3, 3-?H?)propan-2-yl]amino}ethyl)benzonitrile | Cimaterol D7 | 2-Amino-5-(1-hydroxy-2-isopropyl-d7-aminoethyl)benzonitrile | F90650 | Cimaterol-d7 | DTXSID70746842 | J-004862 | HY-100935S | 2-amino-5-[2-(1

Specifications & Purity

Moligand™, ≥98%, ≥98 atom% D

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

AGONIST

Purity

≥98%, ≥98 atom% D

Names and Identifiers

• Canonical Smiles: CC(C)NCC(C1=CC(=C(C=C1)N)C#N)O
• IUPAC Name: 2-amino-5-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-1-hydroxyethyl]benzonitrile
• InChIKey: BUXRLJCGHZZYNE-UNAVHCQLSA-N
• INCHI: 1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3/i1D3,2D3,8D
• Isomeric SMILES: [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])NCC(C1=CC(=C(C=C1)N)C#N)O
• WGK Germany: 3
• Alternate CAS: 54239-37-1(unlabelled)
• Molecular Weight: 226.33
• Reaxy-Rn: 2418129
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2418129&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Aniline and substituted anilines Aralkylamines Secondary alcohols 1,2-aminoalcohols Nitriles Dialkylamines Primary amines Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Aniline or substituted anilines - Aralkylamine - 1,2-aminoalcohol - Secondary alcohol - Secondary aliphatic amine - Carbonitrile - Nitrile - Secondary amine - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Organic nitrogen compound - Organic oxygen compound - Cyanide - Aromatic alcohol - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Molecular Weight: 226.330 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 226.181 Da
• Monoisotopic Mass: 226.181 Da
• Topological Polar Surface Area: 82.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 258.000
• 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