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Cas Database |
| Name |
5-Pyrimidinecarbonitrile,1,6-dihydro-2-(methylthio)-6-oxo- |
EINECS | N/A |
| CAS No. | 89487-99-0 | Density | 1.42 g/cm3 |
| PSA | 95.10000 | LogP | 0.77578 |
| Solubility | N/A | Melting Point |
222-224ºC (isopropanol ) |
| Formula | C6H5N3OS | Boiling Point | 381.5 °C at 760 mmHg |
| Molecular Weight | 167.191 | Flash Point | 184.5 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 22-26-36/37/39 | Risk Codes | 20/21/22-36/37/38 |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
5-Pyrimidinecarbonitrile, 4-hydroxy-2-(methylthio)-(6CI,7CI);4-Hydroxy-2-[methylthio]pyrimidine-5-carbonitrile;4-Hydroxy-2-methylsulfanylpyrimidine-5-carbonitrile;5-Cyano-3,4-dihydro-2-methylthiopyrimidin-4-one;5-Pyrimidinecarbonitrile,1,4-dihydro-2-(methylthio)-4-oxo- (9CI); |
Article Data | 1 |
5-Pyrimidinecarbonitrile,1,6-dihydro-2-(methylthio)-6-oxo- Specification
The 5-Pyrimidinecarbonitrile,1,6-dihydro-2-(methylthio)-6-oxo-, with CAS registry number 89487-99-0, has the systematic name of 2-(methylsulfanyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile. Besides this, it is also called 4-Hydroxy-2-(methylthio)pyrimidine-5-carbonitrile ,97%. And the chemical formula of this chemical is C6H5N3OS.
Physical properties of 5-Pyrimidinecarbonitrile,1,6-dihydro-2-(methylthio)-6-oxo-: (1)ACD/LogP: -0.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.41; (4)ACD/LogD (pH 7.4): -1.76; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.83; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 81.76 Å2; (13)Index of Refraction: 1.673; (14)Molar Refractivity: 44.14 cm3; (15)Molar Volume: 117.6 cm3; (16)Polarizability: 17.5×10-24cm3; (17)Surface Tension: 58.6 dyne/cm; (18)Density: 1.42 g/cm3; (19)Flash Point: 184.5 °C; (20)Enthalpy of Vaporization: 65.44 kJ/mol; (21)Boiling Point: 381.5 °C at 760 mmHg; (22)Vapour Pressure: 2.3E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1C(/C#N)=C\N=C(\SC)N1
(2)InChI: InChI=1/C6H5N3OS/c1-11-6-8-3-4(2-7)5(10)9-6/h3H,1H3,(H,8,9,10)
(3)InChIKey: XTLKENCFQIAAJK-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C6H5N3OS/c1-11-6-8-3-4(2-7)5(10)9-6/h3H,1H3,(H,8,9,10)
(5)Std. InChIKey: XTLKENCFQIAAJK-UHFFFAOYSA-N
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