Trimethoprim-D9 - ≥98%,≥98atom%D , CAS No.1189460-62-5

CAS: 1189460-62-5 Cat. No.: T335084 Molecular Weight: 299.37 EC Number: 998-773-0

GRADE & PURITY ≥98%,≥98atom%D

Synonyms

Trimethoprim D9 | Trimethoprim-d9 | 1189460-62-5 | TRIMETHOPRIM-D9 MAJOR | Trimethoprim-d9 (Major) | Trimethoprim-d9, VETRANAL(TM), analytical standard | 5-[[3,4,5-tris(trideuteriomethoxy)phenyl]methyl]pyrimidine-2,4-diamine | DTXSID10662219 | MS-24311 |

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Application：

Trimethoprim-d9 may be used as an internal standard in the quantitative determination of pharmaceuticals in incubated soil samples using ultra performance liquid chromatography (UPLC) coupled with a triple quadrupole mass spectrometer.

Specifications

Synonyms

Trimethoprim D9 | Trimethoprim-d9 | 1189460-62-5 | TRIMETHOPRIM-D9 MAJOR | Trimethoprim-d9 (Major) | Trimethoprim-d9, VETRANAL(TM), analytical standard | 5-[[3, 4, 5-tris(trideuteriomethoxy)phenyl]methyl]pyrimidine-2, 4-diamine | DTXSID10662219 | MS-24311 |

Specifications & Purity

≥98%, ≥98atom%D

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%, ≥98atom%D

Names and Identifiers

• Pubchem Sid: 528773516
• Canonical Smiles: [2H]C([2H])([2H])Oc1cc(Cc2cnc(N)nc2N)cc(OC([2H])([2H])[2H])c1OC([2H])([2H])[2H]
• IUPAC Name: 5-[[3,4,5-tris(trideuteriomethoxy)phenyl]methyl]pyrimidine-2,4-diamine
• InChIKey: IEDVJHCEMCRBQM-GQALSZNTSA-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)/i1D3,2D3,3D3
• Isomeric SMILES: [2H]C([2H])([2H])OC1=CC(=CC(=C1OC([2H])([2H])[2H])OC([2H])([2H])[2H])CC2=CN=C(N=C2N)N
• Alternate CAS: 738-70-5（unlabelled）
• Molecular Weight: 299.37

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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

Chemical and Physical Properties

• Solubility: Soluble in DMF, DMSO and Hot Methanol
• Sensitivity: Hygroscopic
• Melt Point(°C): 207-212° C
• Molecular Weight: 299.370 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 299.194 Da
• Monoisotopic Mass: 299.194 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 307.000
• Isotope Atom Count: 9
• 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