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5266-20-6

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5266-20-6 Usage

Purification Methods

The salt is soluble in H2O at 17o and 100o. Best to acidify an aqueous solution of the salt, isolate the free acid (see above) which is recrystallised from H2O (as monohydrate) m 345-347o (345-346o), then dissolve it in EtOH, add an equivalent amount of LiOH in EtOH and evaporate. Its solubility in H2O is 1.28% (17o) and 2.34% (100o). [Bachstez Chem Ber 63 1000 1930, Johnson & Shroeder J Am Chem Soc 54 2941 1932, UV: Shugar & Fox Biochim Biophys Acta 9 199 1952, Beilstein 25 III/IV 1759.]

Check Digit Verification of cas no

The CAS Registry Mumber 5266-20-6 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 5,2,6 and 6 respectively; the second part has 2 digits, 2 and 0 respectively.
Calculate Digit Verification of CAS Registry Number 5266-20:
(6*5)+(5*2)+(4*6)+(3*6)+(2*2)+(1*0)=86
86 % 10 = 6
So 5266-20-6 is a valid CAS Registry Number.
InChI:InChI=1/C5H4N2O4.Li.H2O/c8-3-1-2(4(9)10)6-5(11)7-3;;/h1H,(H,9,10)(H2,6,7,8,11);;1H2/q;+1;/p-1

5266-20-6SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 18, 2017

Revision Date: Aug 18, 2017

1.Identification

1.1 GHS Product identifier

Product name lithium,2,4-dioxo-1H-pyrimidine-6-carboxylate

1.2 Other means of identification

Product number -
Other names 4-Pyrimidinecarboxylic acid,1,2,3,6-tetrahydro-2,6-dioxo-,lithium salt (1:1)

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:5266-20-6 SDS

5266-20-6Synthetic route

orotic acid
65-86-1

orotic acid

lithium orotate
5266-20-6

lithium orotate

Conditions
ConditionsYield
With lithium hydroxide In water at 70 - 90℃; for 0.5h;
lithium orotate
5266-20-6

lithium orotate

2,4-dihydroxypyrimidine-6-carboxylic acid
65-86-1

2,4-dihydroxypyrimidine-6-carboxylic acid

Conditions
ConditionsYield
With hydrogenchloride In N,N-dimethyl-formamide at 70℃; for 2h;100%
lithium orotate
5266-20-6

lithium orotate

2,4-dichloropyrimidine-6-carboxylic acid chloride
26830-94-4

2,4-dichloropyrimidine-6-carboxylic acid chloride

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: hydrogenchloride / N,N-dimethyl-formamide / 2 h / 70 °C
2: phosphorus pentachloride; trichlorophosphate / 3 h / 20 °C / Reflux
View Scheme
lithium orotate
5266-20-6

lithium orotate

6-(2,6-dichloro-pyrimidine-4-carbonyl)-4-methyl-3H-benzoxazol-2-one
1146733-65-4

6-(2,6-dichloro-pyrimidine-4-carbonyl)-4-methyl-3H-benzoxazol-2-one

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: hydrogenchloride / N,N-dimethyl-formamide / 2 h / 70 °C
2: phosphorus pentachloride; trichlorophosphate / 3 h / 20 °C / Reflux
3: aluminum (III) chloride / 1.5 h / 125 °C
View Scheme
lithium orotate
5266-20-6

lithium orotate

3-{1-[2-chloro-6-(4-methyl-2-oxo-2,3-dihydro-benzoxazole-6-carbonyl)-pyrimidin-4-yl]-piperidin-4-yl}-7-methoxy-1,3,4,5-tetrahydro-benzo[d][1,3]diazepin-2-one
1146731-37-4

3-{1-[2-chloro-6-(4-methyl-2-oxo-2,3-dihydro-benzoxazole-6-carbonyl)-pyrimidin-4-yl]-piperidin-4-yl}-7-methoxy-1,3,4,5-tetrahydro-benzo[d][1,3]diazepin-2-one

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: hydrogenchloride / N,N-dimethyl-formamide / 2 h / 70 °C
2: phosphorus pentachloride; trichlorophosphate / 3 h / 20 °C / Reflux
3: aluminum (III) chloride / 1.5 h / 125 °C
4: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 °C
View Scheme

5266-20-6Upstream product

5266-20-6Relevant articles and documents

A combined NMR crystallographic and PXRD investigation of the structure-directing role of water molecules in orotic acid and its lithium and magnesium salts

P?ppler, Ann-Christin,Walker, David,Brown, Steven P.

, p. 224 - 236 (2017/01/16)

Despite the abundance of hydrates, their multifaceted nature and hydration/dehydration behaviour is still not fully understood. For the example of orotic acid monohydrate and its lithium and magnesium hydrate salts, we show how NMR crystallography, namely a combination of solid-state NMR with a focus here on 1H magic angle spinning (MAS) NMR experiments and first-principles DFT GIPAW (gauge-including projector augmented wave) calculations, can play a valuable role in the characterization of hydrate systems. Starting from lithium orotate monohydrate, a rigid system with a limited number of tightly bound water molecules, the general feasibility of this approach was demonstrated. Moving onto more complex hydrate structures, mobility in the orotic acid monohydrate was observed, while for the most complex hydrate, magnesium orotate octahydrate, a loss of associated water molecules was observed after an overnight MAS NMR experiment. A combined study by experimental MAS NMR, powder X-ray diffraction (PXRD) and thermogravimetric analysis (TGA) revealed changes after vacuum drying as well as after storage of a vacuum dried sample under ambient conditions. Specifically, TGA showed the vacuum dried sample to correspond to a dihydrate, for which no structure has yet been determined by single-crystal X-ray diffraction. An NMR crystallography analysis showed that a combination of putative symmetric and asymmetric dihydrate structures explains the observed changes in the experimental MAS NMR spectra.

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