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CAS No.: | 56406-26-9 |
---|---|
Name: | 4-HYDROXY-2-PHENYL-5-PYRIMIDINECARBOXYLIC ACID |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C11H8N2O3 |
Molecular Weight: | 216.196 |
Synonyms: | 4-Hydroxy-2-phenyl-5-pyrimidinecarboxylic acid;4-Hydroxy-2-phenylpyrimidine-5-carboxylic acid; |
Density: | 1.4 g/cm3 |
Melting Point: | 269-272ºC |
Boiling Point: | 317.2 °C at 760 mmHg |
Flash Point: | 145.7 °C |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 83.31000 |
LogP: | 1.54740 |
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The 4-oxo-2-phenyl-3H-pyrimidine-5-carboxylate, with the CAS registry number 56406-26-9, has the systematic name of 6-oxo-2-phenyl-1,6-dihydropyrimidine-5-carboxylic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C11H8N2O3.
The characteristics of 4-oxo-2-phenyl-3H-pyrimidine-5-carboxylate are as followings: (1)ACD/LogP: 0.76; (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: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 58.97 Å2; (11)Index of Refraction: 1.659; (12)Molar Refractivity: 56.8 cm3; (13)Molar Volume: 153.9 cm3; (14)Polarizability: 22.51×10-24cm3; (15)Surface Tension: 58.6 dyne/cm; (16)Density: 1.4 g/cm3; (17)Flash Point: 145.7 °C; (18)Enthalpy of Vaporization: 58.98 kJ/mol; (19)Boiling Point: 317.2 °C at 760 mmHg; (20)Vapour Pressure: 0.000164 mmHg at 25°C.
Preparation of 4-oxo-2-phenyl-3H-pyrimidine-5-carboxylate: This chemical can be prepared by 2-phenyl-5H-pyrido[1,2-a]pyrimido[5,4-e]pyrimidin-5-one, and the other product is 1,6-dihydro-6-oxo-2-phenyl-N-(2-pyridyl)-5-pyrimidinecarboxamide. The reaction will need reagent 1N hydrochloric acid. The reaction time is 3 hours with heating, and the yield is about 58%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)C\2=C\N=C(\c1ccccc1)NC/2=O
(2)InChI: InChI=1/C11H8N2O3/c14-10-8(11(15)16)6-12-9(13-10)7-4-2-1-3-5-7/h1-6H,(H,15,16)(H,12,13,14)
(3)InChIKey: HADBIMYTRIMUAO-UHFFFAOYAE