Topiramate-d12 - ≥98 atom% D,≥98% , CAS No.1279037-95-4

CAS: 1279037-95-4 Cat. No.: T334113 Molecular Weight: 351.44 EC Number: 802-954-0 PubChem CID: 45040550

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

1279037-95-4 | HY-110234 | J-005555 | Topiramate D12 | 2,3:4,5-Bis-O-(1-methylethylidene-d6)-?-D-fructopyranose sulfamate | AKOS025147394 | Topiramate-D12 (major) | 2,3:4,5-Bis-O-(1-methylethylidene)-beta-D-fuctopyranose-d12 1-Sulfamate | F91379 | McN 485

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Topiramate D12 (McN 4853 D12) is a deuterium labeled Topiramate. Topiramate is a broad-spectrum antiepileptic agent. Topiramate is a GluR5 receptor antagonist. Topiramate produces its antiepileptic effects through enhancement of GABAergic activity, inhibition of kainate/AMPA receptors, inhibition of voltage-sensitive sodium and calcium channels, increases in potassium conductance, and inhibition of carbonic anhydrase.

Specifications

Synonyms

1279037-95-4 | HY-110234 | J-005555 | Topiramate D12 | 2, 3:4, 5-Bis-O-(1-methylethylidene-d6)-?-D-fructopyranose sulfamate | AKOS025147394 | Topiramate-D12 (major) | 2, 3:4, 5-Bis-O-(1-methylethylidene)-beta-D-fuctopyranose-d12 1-Sulfamate | F91379 | McN 485

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

• Canonical Smiles: CC1(OC2COC3(C(C2O1)OC(O3)(C)C)COS(=O)(=O)N)C
• IUPAC Name: [(1R,2S,6S,9R)-4,4,11,11-tetrakis(trideuteriomethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
• InChIKey: KJADKKWYZYXHBB-RFYKXYJISA-N
• INCHI: 1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1/i1D3,2D3,3D3,4D3
• Isomeric SMILES: [2H]C([2H])([2H])C1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C([2H])([2H])[2H])C([2H])([2H])[2H])COS(=O)(=O)N)C([2H])([2H])[2H]
• Alternate CAS: 97240-79-4（unlabelled）
• PubChem CID: 45040550
• Molecular Weight: 351.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dioxolopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dioxolopyrans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dioxolopyrans
• Alternative Parents: Ketals Oxanes Monosaccharides Organic sulfuric acids and derivatives 1,3-dioxolanes Oxacyclic compounds Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Dioxolopyran - Ketal - Oxane - Monosaccharide - Organic sulfuric acid or derivatives - Meta-dioxolane - Oxacycle - Acetal - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dioxolopyrans. These are compounds containing a dioxolopyran moiety, which consists of a dioxole ring fused to a pyran 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

• Solubility: Soluble in Ethyl Acetate and Hexane
• Melt Point(°C): 120-122° C
• Molecular Weight: 351.440 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 351.174 Da
• Monoisotopic Mass: 351.174 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 556.000
• Isotope Atom Count: 12
• Defined Atom Stereocenter Count: 4
• 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