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24897-51-6

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Basic Information
CAS No.: 24897-51-6
Name: URACIL-6-D1
Article Data: 3
Molecular Structure:
Molecular Structure of 24897-51-6 (URACIL-6-D1)
Formula: C4H3DN2O2
Molecular Weight: 113.08
Synonyms: Uracil-6-d(7CI,8CI);
Density: 1.333 g/cm3
Melting Point: 320-322 °C (decomp)
PSA: 65.72000
LogP: -0.93680
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Specification

The 2,4(1H,3H)-Pyrimidinedione-6-d(9CI), with the CAS registry number 24897-51-6, is also known as Uracil-6-D1. This chemical's molecular formula is C4H3DN2O2 and molecular weight is 113.09. Its systematic name is called (6-2H)Pyrimidine-2,4(1H,3H)-dione.

Physical properties of 2,4(1H,3H)-Pyrimidinedione-6-d(9CI): (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 6.494; (4)ACD/KOC (pH 7.4): 5.915; (5)#H bond acceptors: 4; (6)#H bond donors: 2; (7)Index of Refraction: 1.502; (8)Molar Refractivity: 25.008 cm3; (9)Molar Volume: 84.809 cm3; (10)Surface Tension: 41.304 dyne/cm; (11)Density: 1.333 g/cm3.

Preparation: this chemical can be prepared by 3-deuterio-propynoic acid and urea. This reaction will need reagent polyphosphoric acid. The reaction time is 4.5 hours with reaction temperature of 90 °C. The yield is about 49%.

2,4(1H,3H)-Pyrimidinedione-6-d(9CI) can be prepared by 3-deuterio-propynoic acid and urea

Uses of 2,4(1H,3H)-Pyrimidinedione-6-d(9CI): it can be used to produce 1-carboxymethyluracil-6-d by heating. This reaction will need reagent aq. KOH with reaction time of 1 hour. The yield is about 42%.

2,4(1H,3H)-Pyrimidinedione-6-d(9CI) can be used to produce 1-carboxymethyluracil-6-d by heating

You can still convert the following datas into molecular structure:
(1)SMILES: [2H]c1cc(=O)[nH]c(=O)[nH]1
(2)InChI: InChI=1/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)/i2D
(3)InChIKey: ISAKRJDGNUQOIC-VMNATFBRET