Imipramine N-oxide - Moligand™,≥98% , CAS No.6829-98-7

CAS: 6829-98-7 Cat. No.: I336039 Molecular Weight: 296.41 EC Number: 229-907-1

GRADE & PURITY Moligand™, ≥98%

Synonyms

MLS006010770 | Imipraminoxido | Imipraminoxidum [INN-Latin] | 5-(3-(Dimethylamino)propyl)-10,11-dihydro-5H-dibenz(b,f)azepine 5-oxide | 5-(3-(Dimethylamino)propyl)-10,11-dihydro-5H-dibenz(b,f)azepine N-oxide | 5-[3-(Dimethylamino)propyl]-10,11-dihydro-5H-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Imipramine N-oxide is the tertiary amine-oxidized form and a natural metabolite of the tricyclic serotonin/dopamine transport inhibitor Imipramine . FMO (Flavin-containing monooxygenase) enzymes are responsible for the oxidation of nucleophilic heteroatoms such as the tertiary amine of Imipramine, utilizing the bound cofactor flavin for redox coupling. Imipramine N-oxide can be used as a standard for investigating the presence and activity of FMO enzymes in relation to the FMO-mediated oxidation of Imipramine. Imipramine N-oxide is a substrate of FMO.

Specifications

Synonyms

MLS006010770 | Imipraminoxido | Imipraminoxidum [INN-Latin] | 5-(3-(Dimethylamino)propyl)-10, 11-dihydro-5H-dibenz(b, f)azepine 5-oxide | 5-(3-(Dimethylamino)propyl)-10, 11-dihydro-5H-dibenz(b, f)azepine N-oxide | 5-[3-(Dimethylamino)propyl]-10, 11-dihydro-5H-

Specifications & Purity

Moligand™, ≥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.

Grade

Moligand™

Purity

≥98%

Product Properties

• pKa: pKa: 4.71 (Predicted)

Names and Identifiers

• Canonical Smiles: C[N+](C)(CCCN1C2=CC=CC=C2CCC3=CC=CC=C31)[O-]
• IUPAC Name: 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine oxide
• InChIKey: QZIQORUGXBPDSU-UHFFFAOYSA-N
• INCHI: 1S/C19H24N2O/c1-21(2,22)15-7-14-20-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11H,7,12-15H2,1-2H3
• Isomeric SMILES: C[N+](C)(CCCN1C2=CC=CC=C2CCC3=CC=CC=C31)[O-]
• Molecular Weight: 296.41
• Reaxy-Rn: 1654472
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1654472&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzazepines
      • Subclass Dibenzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzazepines
• Subclass: Dibenzazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzazepines
• Alternative Parents: Alkyldiarylamines Azepines Benzenoids Trialkyl amine oxides Trisubstituted amine oxides and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzazepine - Alkyldiarylamine - Tertiary aliphatic/aromatic amine - Azepine - Benzenoid - Trialkyl amine oxide - Tertiary amine - Azacycle - N-oxide - Trisubstituted n-oxide - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzazepines. These are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO (30 mg/ml), ethanol (20 mg/ml), water (2 mg/ml warm), DMF, acetone, benzene, methanol, and ether.
• Boil Point(°C): 583.50° C (Predicted)
• Melt Point(°C): 120-122.8° C (dec.)
• Molecular Weight: 296.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 296.189 Da
• Monoisotopic Mass: 296.189 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 333.000
• 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