Mirtazapine-d3 - ≥98 atom% D,≥98% , CAS No.1216678-68-0

CAS: 1216678-68-0 Cat. No.: M334679 Molecular Weight: 268.38

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

DTXSID90662131 | HY-B0352S | 5-(trideuteriomethyl)-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene | Mirtazapine D3 | 1216678-68-0 | Remeron-d3 | Zispin-d3 | SS-4517 | F82533 | AKOS016339626 | Mirtazapine-d3 | 5-(?H?)methyl-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Mirtazapine-d3 is an α2-Adrenergic blocker and an analog of Mianserin. Also, an antidepressant.

Specifications

Synonyms

DTXSID90662131 | HY-B0352S | 5-(trideuteriomethyl)-2, 5, 19-triazatetracyclo[13.4.0.02, 7.08, 13]nonadeca-1(15), 8, 10, 12, 16, 18-hexaene | Mirtazapine D3 | 1216678-68-0 | Remeron-d3 | Zispin-d3 | SS-4517 | F82533 | AKOS016339626 | Mirtazapine-d3 | 5-(?H?)methyl-

Specifications & Purity

≥98 atom% D, ≥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.

Purity

≥98 atom% D, ≥98%

Names and Identifiers

• Pubchem Sid: 504770515
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770515
• Canonical Smiles: CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4
• IUPAC Name: 5-(trideuteriomethyl)-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
• InChIKey: RONZAEMNMFQXRA-FIBGUPNXSA-N
• INCHI: 1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3/i1D3
• Isomeric SMILES: [2H]C([2H])([2H])N1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4
• Molecular Weight: 268.38
• Reaxy-Rn: 549345
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=549345&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperazinoazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperazinoazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperazinoazepines
• Alternative Parents: Benzazepines Dialkylarylamines N-methylpiperazines Azepines Aralkylamines Pyridines and derivatives Imidolactams Benzenoids Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzazepine - Piperazino-azepine - Dialkylarylamine - Azepine - Aralkylamine - N-alkylpiperazine - N-methylpiperazine - 1,4-diazinane - Imidolactam - Benzenoid - Piperazine - Pyridine - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as piperazinoazepines. These are compounds containing a piperazinoazepine skeleton, which consists of an azepine ring fused to a piperazine.
• 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

• Solubility: Soluble in Chloroform and Methanol
• Melt Point(°C): 105-107° C
• Molecular Weight: 268.370 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 268.177 Da
• Monoisotopic Mass: 268.177 Da
• Topological Polar Surface Area: 19.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 345.000
• Isotope Atom Count: 3
• 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