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| CAS No.: | 16490-02-1 |
|---|---|
| Name: | 4,6-PYRIMIDINE DICARBOXYLIC ACID |
| Molecular Structure: | |
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| Formula: | C6H4N2O4 |
| Molecular Weight: | 168.109 |
| Synonyms: | 4,6-Pyrimidine dicarboxylic acid; |
| Density: | 1.665 g/cm3 |
| Melting Point: | 238-240℃ |
| Boiling Point: | 497.4 °C at 760 mmHg |
| Flash Point: | 254.6 °C |
| PSA: | 100.38000 |
| LogP: | -0.12700 |
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Specification
The Pyrimidine-4, 6-dicarboxylic acid, with the CAS registry number 16490-02-1, is also known as 4, 6-Pyrimidine dicarboxylic acid. This chemical's molecular formula is C6H4N2O4 and molecular weight is 168.11. What's more, its systematic name is Pyrimidine-4, 6-dicarboxylic acid.
Physical properties about Pyrimidine-4, 6-dicarboxylic acid are: (1)ACD/LogP: -0.89; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 78.38 Å2; (11)Index of Refraction: 1.638; (12)Molar Refractivity: 36.29 cm3; (13)Molar Volume: 100.9 cm3; (14)Polarizability: 14.38×10-24 cm3; (15)Surface Tension: 100.7 dyne/cm; (16)Density: 1.665 g/cm3; (17)Flash Point: 254.6 °C; (18)Enthalpy of Vaporization: 80.6 kJ/mol; (19)Boiling Point: 497.4 °C at 760 mmHg; (20)Vapour Pressure: 1.04E-10 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1ncnc(C(=O)O)c1
(2) InChI: InChI=1/C6H4N2O4/c9-5(10)3-1-4(6(11)12)8-2-7-3/h1-2H,(H,9,10)(H,11,12)
(3) InChIKey: XIEOKRXVAACBHI-UHFFFAOYAN