Methocarbamol-d5 , CAS No.1189699-70-4

CAS: 1189699-70-4 Cat. No.: M380824 Summenformel: C₁₁H₁₀D₅NO₅ Molekulargewicht: 246.27

Synonyms

HY-B0262S | [1,1,2,3,3-pentadeuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate | AKOS040744285 | DTXSID60676008 | 1189699-70-4 | 2-Hydroxy-3-(2-methoxyphenoxy)(~2~H_5_)propyl carbamate | Methocarbamol D5 | Methocarbamol-d5

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Methocarbamol-d5 is a deuterium labeled skeletal muscle relaxant. The compound is a carbamate of guaifenesin yet does not produce any metabolite of guaifenesin due to the metabolic inability to hydrolyze the bond. Methocarbamol-d5 has been observed to bind to carbonic anhydrase I and II with 1000 fold more specificity for carbonic anhydrase I.
Methocarbamol-d5is a labeled spasmolytic agent

Specifications

Synonyme

HY-B0262S | [1,1,2,3,3-pentadeuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate | AKOS040744285 | DTXSID60676008 | 1189699-70-4 | 2-Hydroxy-3-(2-methoxyphenoxy)(~2~H_5_)propyl carbamate | Methocarbamol D5 | Methocarbamol-d5

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Namen und Kennungen

• Kanonisches Lächeln: COC1=CC=CC=C1OCC(COC(=O)N)O
• IUPAC Name: [1,1,2,3,3-pentadeuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate
• InChIKey: GNXFOGHNGIVQEH-RORPNYJOSA-N
• INCHI: 1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)/i6D2,7D2,8D
• Isomere SMILES: [2H]C([2H])(C([2H])(C([2H])([2H])OC(=O)N)O)OC1=CC=CC=C1OC
• Molekulargewicht: 246.27
• Reaxy-Rn: 1884446
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1884446&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Carbamate esters Secondary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Carbamic acid ester - Secondary alcohol - Ether - Alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 246.270 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 246.126 Da
• Monoisotopic Mass: 246.126 Da
• Topological Polar Surface Area: 91.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 236.000
• Isotope Atom Count: 5
• 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

Häufig gestellte Fragen

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1189699-70-4, the molecular formula is C11H10D5NO5, and the molecular weight is 246.27 g/mol. InChIKey GNXFOGHNGIVQEH-RORPNYJOSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.