4-oxo-2-phenyl-3H-pyrimidine-5-carboxylate supplier

Name
4-HYDROXY-2-PHENYL-5-PYRIMIDINECARBOXYLIC ACID
EINECS
CAS No. 56406-26-9
Article Data3
CAS DataBase
Density 1.4 g/cm³
Solubility
Melting Point 269-272ºC
Formula C₁₁H₈N₂O₃
Boiling Point 317.2 °C at 760 mmHg
Molecular Weight 216.196
Flash Point 145.7 °C
Transport Information
Appearance
Safety 26-36/37/39
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols
Synonyms 4-Hydroxy-2-phenyl-5-pyrimidinecarboxylic acid;4-Hydroxy-2-phenylpyrimidine-5-carboxylic acid;
PSA 83.31000
LogP 1.54740

4-oxo-2-phenyl-3H-pyrimidine-5-carboxylate Specification

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

Product Name

4-HYDROXY-2-PHENYL-5-PYRIMIDINECARBOXYLIC ACID

4-oxo-2-phenyl-3H-pyrimidine-5-carboxylate Specification

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