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CAS No.: | 5751-20-2 |
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Name: | 2-Methylthio-4-pyrimidinol |
Article Data: | 31 |
Molecular Structure: | |
Formula: | C5H6N2OS |
Molecular Weight: | 142.181 |
Synonyms: | 4(1H)-Pyrimidinone,2-(methylthio)- (8CI,9CI);4-Pyrimidinol, 2-(methylthio)- (6CI,7CI);2-(Methylthio)-4(1H)-pyrimidinone;2-(Methylthio)-4(3H)-pyrimidinone;2-(Methylthio)-4-pyrimidinone;2-(Methylthio)-4-pyrimidone;2-(Methylthio)pyrimidine-4(3H)-one;2-Methylsulfanyl-3H-pyrimidin-4-one;2-Methylsulfanylpyrimidin-4-ol;2-Methylthio-3H-pyrimidin-4-one;2-Methylthio-4-hydroxypyrimidine;2-Methylthiouracil;4-Hydroxy-2-(methylthio)pyrimidine;NSC 125339; |
EINECS: | 227-274-6 |
Density: | 1.35 g/cm3 |
Melting Point: | 200.0 to 204.0 °C |
Boiling Point: | 301.2 °C at 760 mmHg |
Flash Point: | 136 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22-37/38-41 |
Safety: | 26-39 |
PSA: | 71.05000 |
LogP: | 0.49180 |
Conditions | Yield |
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Stage #1: 2-thiouracil; methyl iodide With sodium hydroxide In water at 20℃; for 16h; Stage #2: With acetic acid In water | 100% |
Stage #1: 2-thiouracil With sodium hydroxide In water at 60 - 70℃; Stage #2: methyl iodide In ethanol; water at 30 - 60℃; for 0.333333h; Stage #3: With acetic acid In ethanol; water at 20℃; | 100% |
With sodium hydroxide at 20℃; for 18h; | 99% |
Conditions | Yield |
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In isopropyl alcohol at 35℃; | 97% |
methyl 3-oxopropionate
carbamimidothioic acid methyl ester
2-Methylthiouracil
Conditions | Yield |
---|---|
In ethanol at 10℃; | 96% |
3-oxo-propionic acid ethyl ester
carbamimidothioic acid methyl ester
2-Methylthiouracil
Conditions | Yield |
---|---|
In methanol at 5℃; for 3h; | 94.9% |
isopropyl formylacetate
carbamimidothioic acid methyl ester
2-Methylthiouracil
Conditions | Yield |
---|---|
In methanol at 25℃; | 93% |
Conditions | Yield |
---|---|
In ethanol at 25℃; | 93% |
Conditions | Yield |
---|---|
In ethanol at 25℃; | 93% |
3-oxo-propionic acid tert-butyl ester
carbamimidothioic acid methyl ester
2-Methylthiouracil
Conditions | Yield |
---|---|
In ethanol at 25℃; | 93% |
Conditions | Yield |
---|---|
With tetrabutylammomium bromide; potassium carbonate at 120℃; for 8h; | 93% |
With tetrabutylammomium bromide; potassium carbonate In N,N-dimethyl-formamide at 120℃; for 6h; | 92.6% |
Conditions | Yield |
---|---|
In neat (no solvent) at 60℃; for 16h; Sealed tube; | 83% |
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The 2-Methylthio-4-pyrimidinol, with the CAS registry number 5751-20-2 and EINECS registry number 227-274-6, has the systematic name of 2-(methylsulfanyl)pyrimidin-4(3H)-one. It belongs to the product categoies of Pyrimidine and Intermediate of mizolastine. And the molecular formula of this chemical is C5H6N2OS.
The physical properties of 2-Methylthio-4-pyrimidinol are as followings: (1)ACD/LogP: 0.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.26; (4)ACD/LogD (pH 7.4): 0.12; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 32.91; (8)ACD/KOC (pH 7.4): 23.75; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 57.97 Å2; (13)Index of Refraction: 1.638; (14)Molar Refractivity: 37.62 cm3; (15)Molar Volume: 104.5 cm3; (16)Polarizability: 14.91×10-24cm3; (17)Surface Tension: 51.1 dyne/cm; (18)Density: 1.35 g/cm3; (19)Flash Point: 136 °C; (20)Enthalpy of Vaporization: 56.3 kJ/mol; (21)Boiling Point: 301.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000597 mmHg at 25°C.
Preparation: This chemical can be prepared by 2-thioxo-2,3-dihydro-1H-pyrimidin-4-one and iodomethane. The reaction will need reagent aq. NaOH, and the yield is about 88%.
Uses of 2-Methylthio-4-pyrimidinol: It can react with 4-chloro-aniline to produce 2-(4-chloro-anilino)-3H-pyrimidin-4-one. This reaction will need solvent bis-(2-methoxy-ethyl) ether and heating. The yield is about 79%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1/C=C\N=C(\SC)N1
(2)InChI: InChI=1/C5H6N2OS/c1-9-5-6-3-2-4(8)7-5/h2-3H,1H3,(H,6,7,8)
(3)InChIKey: UYHSQVMHSFXUOA-UHFFFAOYAO