Trimethoprim-d3 - ≥98%,≥98atom%D , CAS No.1189923-38-3

CAS: 1189923-38-3 Cat. No.: T334367 Formule: C₁₄H₁₅D₃N₄O₃ Poids moléculaire: 293.34 PubChem CID: 46783191

GRADE & PURITY ≥98%,≥98atom%D

Synonyms

5-({3,5-Dimethoxy-4-[(~2~H_3_)methyloxy]phenyl}methyl)pyrimidine-2,4-diamine | 5-[[3,5-dimethoxy-4-(trideuteriomethoxy)phenyl]methyl]pyrimidine-2,4-diamine | AKOS037652813 | Trimethoprim-d3 (Major) | 5-{[4-(?H?)methoxy-3,5-dimethoxyphenyl]methyl}pyrimidin

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

A deuterated Trimethoprim, which is an antibacterial. The compound belongs to a a class of chemotherapeutic agents known as dihydrofolate reductase inhibitors.

Specifications

Synonymes

5-({3,5-Dimethoxy-4-[(~2~H_3_)methyloxy]phenyl}methyl)pyrimidine-2,4-diamine | 5-[[3,5-dimethoxy-4-(trideuteriomethoxy)phenyl]methyl]pyrimidine-2,4-diamine | AKOS037652813 | Trimethoprim-d3 (Major) | 5-{[4-(?H?)methoxy-3,5-dimethoxyphenyl]methyl}pyrimidin

Spécifications et pureté

≥98%,≥98atom%D

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%,≥98atom%D

Noms et identifiants

• Sourires canoniques: COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC([2H])([2H])[2H]
• IUPAC Name: 5-[[3,5-dimethoxy-4-(trideuteriomethoxy)phenyl]methyl]pyrimidine-2,4-diamine
• InChIKey: IEDVJHCEMCRBQM-HPRDVNIFSA-N
• INCHI: 1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/i3D3
• Isomères SMILES: [2H]C([2H])([2H])OC1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC
• CAS alternatif: 738-70-5 （unlabelled）
• PubChem CID: 46783191
• Poids moléculaire: 293.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Aminopyrimidines and derivatives Alkyl aryl ethers Imidolactams Heteroaromatic compounds Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Aminopyrimidine - Monocyclic benzene moiety - Pyrimidine - Imidolactam - Heteroaromatic compound - Ether - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

Propriétés chimiques et physiques

• Point de fusion (°C): 208-210° C
• Poids moléculaire: 293.340 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 293.157 Da
• Monoisotopic Mass: 293.157 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 307.000
• Isotope Atom Count: 3
• 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