Uracil C-13, 2-

Base Information

• Chemical Name: Uracil C-13, 2-
• CAS No.: 35803-45-3
• Molecular Formula: C4H4 N2 O2
• Molecular Weight: 113.1
• UNII: OZF8J4VAIK
• DSSTox Substance ID: DTXSID70189336
• Nikkaji Number: J2.619.391E
• Wikidata: Q27285932
• Mol file: 35803-45-3.mol

Synonyms:Uracil C-13, 2-;Uracil-2-13C;35803-45-3;Uracil (2-13C);Uracil-(2-13C);(213C)1H-pyrimidine-2,4-dione;Uracil-13C;Uracil (2-13C) [JAN];OZF8J4VAIK;UNII-OZF8J4VAIK;2,4(1H,3H)-Pyrimidinedione-2-13c;Uracil (2-13C) (JAN);Uracil C-13;2-uracil c-13;13C-URACIL;URACIL 2C-13;DTXSID70189336;CHEBI:177594;HY-I0960S2;MFCD00084096;AKOS015913159;Uracil-2-13C, 99 atom % 13C;CS-0541875;D09776;Q27285932

Chemical Property of Uracil C-13, 2-

Chemical Property:

• Melting Point: >300 °C (dec.)(lit.)
• Refractive Index: 1.502
• PSA: 65.72000
• Density: 1.322g/cm³
• LogP: -0.93680
• XLogP3: -1.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 113.030632210
• Heavy Atom Count: 8
• Complexity: 161

Purity/Quality:

99% ^*data from raw suppliers

2,?4(1H,?3H)?-?Pyrimidinedione-?2-?13C ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CNC(=O)NC1=O
• Isomeric SMILES: C1=CN[13C](=O)NC1=O
• Recent ClinicalTrials: Phase 2 Study to Evaluate the Preliminary Performance of the C13-URA Breath Test Kit in Dyspeptic Subjects
• Uses: 2,?4(1H,?3H)?-?Pyrimidinedione-?2-?13C is a labeled analog of Uracil (U801000). 2,?4(1H,?3H)?-?Pyrimidinedione-?2-?13C is used to identify dihydropyrimidine dehydrogenase deficiency by breath test.

Technology Process of Uracil C-13, 2-

There total 2 articles about Uracil C-13, 2- which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 66.0%

13C urea (58069-82-2) + Propiolic acid (471-25-0) → [2-13C]-uracil (35803-45-3)

Guidance literature:

With PPA; at 85 ℃; for 6h;

DOI:10.1002/(SICI)1099-1344(199701)39:1<69::AID-JLCR941>3.0.CO;2-#

Reference yield:

6-chlorouracil-(13)C2 → [2-13C]-uracil (35803-45-3)

Guidance literature:

With hydrogen;

DOI:10.1016/S0040-4039(00)88705-5

Reference yield: 74.8%

[2-13C]-uracil (35803-45-3) + 5-Methyluridine (1463-10-1,642082-80-2) → [2-13C]-uridine

Guidance literature:

With Escherichia coli thymidine phosphorylase; In aq. phosphate buffer; at 40 ℃; pH=6.8; Kinetics; Enzymatic reaction;

DOI:10.1016/j.bmc.2015.09.011

upstream raw materials:

13C urea

Propiolic acid

Refernces

• 1、 Kaminski, Victor V.,Swenton, John S.,Cottrell, Charles E.. "SPECIFIC REARRANGEMENTS OF DIHYDROPYRIMIDINEDIONES TO PYRIDONES VIA DIAZACYCLOOCTATETRAENE INTERMEDIATES". . p. 4207 - 4210. Retrieved 1982.