Methylnaltrexone bromide - ≥98% , CAS No.73232-52-7

CAS: 73232-52-7 Cat. No.: M769866 Molecular Weight: 436.34 EC Number: 615-932-9 PubChem CID: 5361917

GRADE & PURITY ≥98%

Synonyms

(5alpha)-17-(Cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-17-methyl-6-oxomorphinanium bromide | Naltrexone methylbromide | Methylnaltrexone | Methylnaltrexone Bromide | Methyl naltrexone bromide | Methylnaltrexone (bromide) | 17-(Cyclopropylmethyl)-4,5A-Ep

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(5alpha)-17-(Cyclopropylmethyl)-4, 5-epoxy-3, 14-dihydroxy-17-methyl-6-oxomorphinanium bromide | Naltrexone methylbromide | Methylnaltrexone | Methylnaltrexone Bromide | Methyl naltrexone bromide | Methylnaltrexone (bromide) | 17-(Cyclopropylmethyl)-4, 5A-Ep

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C[N+]1(CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)CC6CC6.[Br-]
• IUPAC Name: (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;bromide
• InChIKey: IFGIYSGOEZJNBE-KNLJMPJLSA-N
• INCHI: 1S/C21H25NO4.BrH/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13;/h4-5,12,16,19,25H,2-3,6-11H2,1H3;1H/t16-,19+,20+,21-,22?;/m1./s1
• Isomeric SMILES: C[N+]1(CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)CC6CC6.[Br-]
• WGK Germany: 3
• RTECS: QD0188550
• PubChem CID: 5361917
• Molecular Weight: 436.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenanthrenes and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenanthrenes and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrenes and derivatives
• Alternative Parents: Isoquinolones and derivatives Tetralins Coumarans 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Aralkylamines Piperidines Tetraalkylammonium salts Tertiary alcohols 1,2-aminoalcohols Ketones Cyclic alcohols and derivatives Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Organic zwitterions Organic bromide salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenanthrene - Isoquinolone - Tetralin - Coumaran - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Piperidine - Cyclic alcohol - Tetraalkylammonium salt - Quaternary ammonium salt - Tertiary alcohol - Ketone - 1,2-aminoalcohol - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Carbonyl group - Organic bromide salt - Amine - Organic salt - Organic zwitterion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
• 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: air sensitive，Moisture sensitive
• Molecular Weight: 436.300 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 435.105 Da
• Monoisotopic Mass: 435.105 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 664.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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: 2

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