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| CAS No.: | 86761-91-3 |
|---|---|
| Name: | Dimethyl 2-(pyrimidin-4-yl)malonate |
| Molecular Structure: | |
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| Formula: | C9H10N2O4 |
| Molecular Weight: | 210.188 |
| Synonyms: | Propanedioicacid, 4-pyrimidinyl-, dimethyl ester (9CI); |
| Density: | 1.267 g/cm3 |
| Boiling Point: | 295.694 °C at 760 mmHg |
| Flash Point: | 132.631 °C |
| PSA: | 78.38000 |
| LogP: | -0.09380 |
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Specification
The Dimethyl 2-(pyrimidin-4-yl)malonate, with the CAS registry number of 86761-91-3, is also known as Propanedioicacid, 4-pyrimidinyl-, dimethyl ester. This chemical's molecular formula is C9H10N2O4 and molecular weight is 210.188.
Physical properties about Dimethyl 2-(pyrimidin-4-yl)malonate are: (1) # of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 23.723; (5)ACD/KOC (pH 7.4): 23.729; (6)#H bond acceptors: 6; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 5; (9)Polar Surface Area: 78.38 Å2; (10)Index of Refraction: 1.508; (11)Molar Refractivity: 49.436 cm3; (12)Molar Volume: 165.931 cm3; (13)Surface Tension: 49.283 dyne/cm; (14)Density: 1.267 g/cm3; (15)Flash Point: 132.631 °C; (16)Enthalpy of Vaporization: 53.542 kJ/mol; (17)Boiling Point: 295.694 °C at 760 mmHg; (18)Vapour Pressure: 0.002 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: COC(=O)C(c1ccncn1)C(=O)OC
(2) InChI: InChI=1/C9H10N2O4/c1-14-8(12)7(9(13)15-2)6-3-4-10-5-11-6/h3-5,7H,1-2H3
(3) InChIKey: NGCATIQVQXWDHK-UHFFFAOYAD