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13480-95-0

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Basic Information
CAS No.: 13480-95-0
Name: 2-ETHYLTHIO-5-METHYL-3H-PYRIMIDIN-4-ONE
Article Data: 8
Molecular Structure:
Molecular Structure of 13480-95-0 (2-ETHYLTHIO-5-METHYL-3H-PYRIMIDIN-4-ONE)
Formula: C7H10N2OS
Molecular Weight: 170.235
Synonyms: 4(1H)-Pyrimidinone,2-(ethylthio)-5-methyl- (9CI);4(3H)-Pyrimidinone, 2-(ethylthio)-5-methyl-(7CI,8CI);4-Pyrimidinol, 2-(ethylthio)-5-methyl- (6CI);2-(Ethylthio)-4-hydroxy-5-methylpyrimidine;
Density: 1.25 g/cm3
Melting Point: 185 °C
Boiling Point: 274.4 °C at 760 mmHg
Flash Point: 119.8 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
PSA: 71.31000
LogP: 1.60260
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Specification

The 4(3H)-Pyrimidinone,2-(ethylthio)-5-methyl- is an organic compound with the formula C7H10N2OS. The systematic name of this chemical is 2-(ethylsulfanyl)-5-methylpyrimidin-4(3H)-one. With the CAS registry number 13480-95-0, it is also named as 2-(ethylsulfanyl)-5-methylpyrimidin-4(3H)-one.

Physical properties about 4(3H)-Pyrimidinone,2-(ethylthio)-5-methyl- are: (1)ACD/LogP: 1.38; (2)ACD/LogD (pH 5.5): 1.38; (3)ACD/LogD (pH 7.4): 1.3; (4)ACD/BCF (pH 5.5): 6.61; (5)ACD/BCF (pH 7.4): 5.44; (6)ACD/KOC (pH 5.5): 134.39; (7)ACD/KOC (pH 7.4): 110.65; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 57.97 Å2; (12)Index of Refraction: 1.601; (13)Molar Refractivity: 46.65 cm3; (14)Molar Volume: 136 cm3; (15)Polarizability: 18.49×10-24cm3; (16)Surface Tension: 43.4 dyne/cm; (17)Density: 1.25 g/cm3; (18)Flash Point: 119.8 °C; (19)Enthalpy of Vaporization: 51.28 kJ/mol; (20)Boiling Point: 274.4 °C at 760 mmHg; (21)Vapour Pressure: 0.00542 mmHg at 25°C.

Preparation: this chemical can be prepared by iodoethane and 2-mercapto-5-methyl-1H-pyrimidin-4-one. This reaction will need reagent 1M aq. NaOH and solvent ethanol. The reaction temperature is 60 °C. The yield is about 72%.

Uses of 4(3H)-Pyrimidinone,2-(ethylthio)-5-methyl-: it can be used to produce 1-(2,2-dimethyl-[1,3]dioxolan-4-ylmethyl)-2-ethylsulfanyl-5-methyl-1H-pyrimidin-4-one at temperature of 100 °C. It will need reagent NaH and solvent dimethylformamide with reaction time of 10 hours. The yield is about 42%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1/C(=C\N=C(\SCC)N1)C
(2)InChI: InChI=1/C7H10N2OS/c1-3-11-7-8-4-5(2)6(10)9-7/h4H,3H2,1-2H3,(H,8,9,10)
(3)InChIKey: MPXDEUQRWKVZBD-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C7H10N2OS/c1-3-11-7-8-4-5(2)6(10)9-7/h4H,3H2,1-2H3,(H,8,9,10)
(5)Std. InChIKey: MPXDEUQRWKVZBD-UHFFFAOYSA-N