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Name |
4(3H)-Pyrimidinone,5-methoxy-2-(methylthio)- |
EINECS | N/A |
CAS No. | 1671-08-5 | Density | 1.36 g/cm3 |
PSA | 80.54000 | LogP | 0.91270 |
Solubility | N/A | Melting Point |
197-198 °C(Solv: water, 30% (7732-18-5); ethanol (64-17-5)) |
Formula | C6H8N2O2S | Boiling Point | 324 °C at 760 mmHg |
Molecular Weight | 172.2049 | Flash Point | 149.7 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 36/37 | Risk Codes | 20/21/22 |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
4(1H)-Pyrimidinone,5-methoxy-2-(methylthio)- (9CI);4-Pyrimidinol, 5-methoxy-2-(methylthio)-(6CI,7CI,8CI);2-(Methylthio)-4-hydroxy-5-methoxypyrimidine;5-Methoxy-2-(methylsulfanyl)pyrimidin-4-ol;NSC 9316; |
Article Data | 9 |
The 4(3H)-Pyrimidinone,5-methoxy-2-(methylthio)- is an organic compound with the formula C6H8N2O2S. The IUPAC name of this chemical is 5-Methoxy-2-methylsulfanyl-1H-pyrimidin-6-one. With the CAS registry number 1671-08-5, it is also named as 5-Methoxy-2-(methylsulfanyl)-4-pyrimidinol. Besides, its molecular weight is 172.2049.
Physical properties about 4(3H)-Pyrimidinone,5-methoxy-2-(methylthio)- are: (1)ACD/LogP: 0.27; (2)ACD/LogD (pH 5.5): 0.3; (3)ACD/LogD (pH 7.4): 0.17; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 29.27; (7)ACD/KOC (pH 7.4): 21.81; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 67.2 Å2; (12)Index of Refraction: 1.602; (13)Molar Refractivity: 43.43 cm3; (14)Molar Volume: 126.4 cm3; (15)Polarizability: 17.21×10-24 cm3; (16)Surface Tension: 46.3 dyne/cm; (17)Density: 1.36 g/cm3; (18)Flash Point: 149.7 °C; (19)Enthalpy of Vaporization: 58.85 kJ/mol; (20)Boiling Point: 324 °C at 760 mmHg; (21)Vapour Pressure: 0.000134 mmHg at 25 °C.
Uses of 4(3H)-Pyrimidinone,5-methoxy-2-(methylthio)-: it can be used to produce 4-Chloro-5-methoxy-2-methylsulfanyl-pyrimidine. This reaction is a kind of Chlorination. It will need reagents POCl3; N,N-dimethylaniline with reaction time of 2 hours. The yield is about 87%.
You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C6H8N2O2S/c1-10-4-3-7-6(11-2)8-5(4)9/h3H,1-2H3,(H,7,8,9)
(2)InChIKey: PCFMDDLVLHIRNK-UHFFFAOYAT
(3)Std. InChI: InChI=1S/C6H8N2O2S/c1-10-4-3-7-6(11-2)8-5(4)9/h3H,1-2H3,(H,7,8,9)
(4)Std. InChIKey: PCFMDDLVLHIRNK-UHFFFAOYSA-N