Moclobemide N-Oxide - ≥98% , CAS No.64544-24-7

CAS: 64544-24-7 Cat. No.: M333414 Molecular Weight: 284.74

GRADE & PURITY ≥98%

Synonyms

Ro-12-5637 | Benzamide, 4-chloro-N-(2-(4-morpholinyl)ethyl)-, N-oxide | Ro 12-5637 | A837738 | AKOS040753776 | SCHEMBL7640103 | 4-chloro-N-[2-(4-oxidomorpholin-4-ium-4-yl)ethyl]benzamide | 4-Chloro-N-[2-(4-oxo-1,4lambda~5~-oxazinan-4-yl)ethyl]benzamide |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Moclobemide N-Oxide (Ro 12-5637) is N-oxide metabolite of Moclobemide. Moclobemide N-Oxide retains certain MAO-A (monoamine oxidase) inhibitory activity, but is generally present in low concentrations. Moclobemide N-Oxide can be detected by UV absorption at 240 nm.

Specifications

Synonyms

Ro-12-5637 | Benzamide, 4-chloro-N-(2-(4-morpholinyl)ethyl)-, N-oxide | Ro 12-5637 | A837738 | AKOS040753776 | SCHEMBL7640103 | 4-chloro-N-[2-(4-oxidomorpholin-4-ium-4-yl)ethyl]benzamide | 4-Chloro-N-[2-(4-oxo-1, 4lambda~5~-oxazinan-4-yl)ethyl]benzamide |

Specifications & Purity

≥98%

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.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1COCC[N+]1(CCNC(=O)C2=CC=C(C=C2)Cl)[O-]
• IUPAC Name: 4-chloro-N-[2-(4-oxidomorpholin-4-ium-4-yl)ethyl]benzamide
• InChIKey: CJTZZADPEGGIMM-UHFFFAOYSA-N
• INCHI: 1S/C13H17ClN2O3/c14-12-3-1-11(2-4-12)13(17)15-5-6-16(18)7-9-19-10-8-16/h1-4H,5-10H2,(H,15,17)
• Isomeric SMILES: C1COCC[N+]1(CCNC(=O)C2=CC=C(C=C2)Cl)[O-]
• Molecular Weight: 284.74
• Reaxy-Rn: 8920249
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8920249&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Benzoyl derivatives Chlorobenzenes Morpholines Aryl chlorides Trialkyl amine oxides Secondary carboxylic acid amides Trisubstituted amine oxides and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organochlorides Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzamide - Benzoyl - Halobenzene - Chlorobenzene - Oxazinane - Morpholine - Aryl halide - Aryl chloride - Trialkyl amine oxide - Secondary carboxylic acid amide - Carboxamide group - Oxacycle - Azacycle - Organoheterocyclic compound - Trisubstituted n-oxide - Ether - Dialkyl ether - Carboxylic acid derivative - N-oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the 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

Chemical and Physical Properties

• Molecular Weight: 284.740 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 284.093 Da
• Monoisotopic Mass: 284.093 Da
• Topological Polar Surface Area: 56.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 300.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1