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4840-69-1

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Basic Information
CAS No.: 4840-69-1
Name: 5-fluoro-3-methyl-1H-pyrimidine-2,4-dione
Article Data: 7
Molecular Structure:
Molecular Structure of 4840-69-1 (5-fluoro-3-methyl-1H-pyrimidine-2,4-dione)
Formula: C5H5FN2O2
Molecular Weight: 144.105
Synonyms: Uracil,5-fluoro-3-methyl- (7CI,8CI);3-Methyl-5-fluorouracil;5-Fluoro-3-methyluracil;NSC 316061;
Density: 1.44g/cm3
PSA: 54.86000
LogP: -0.78730
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Specification

The 5-Fluoro-3-methyl-1H-pyrimidine-2,4-dione with the CAS number 4840-69-1 is also called 2,4(1H,3H)-Pyrimidinedione,5-fluoro-3-methyl-. The systematic name is 5-fluoro-3-methylpyrimidine-2,4(1H,3H)-dione. Its molecular formula is C5H5FN2O2.

The properties of the chemical are: (1)ACD/LogP: -0.32; (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): 15.69; (6)ACD/KOC (pH 7.4): 8.4; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 0; (10)Polar Surface Area: 40.62 Å2; (11)Index of Refraction: 1.526; (12)Molar Refractivity: 30.71 cm3; (13)Molar Volume: 99.9 cm3; (14)Polarizability: 12.17×10-24cm3; (15)Surface Tension: 44.7 dyne/cm.

Preparation: This chemical can be prepared by 6-chloro-5-fluoro-3-methyl-1H-pyrimidine-2,4-dione. This reaction needs reagent hydrogen, 1M aq. NaOH, catalyst Pd/C and solvent ethanol at Ambient temperature. The reaction time is 4.0 hours. The yield is 91%.

You can still convert the following datas into molecular structure:
(1)SMILES: FC=1C(=O)N(C(=O)NC=1)C
(2)InChI: InChI=1/C5H5FN2O2/c1-8-4(9)3(6)2-7-5(8)10/h2H,1H3,(H,7,10)
(3)InChIKey: BGXNFCXYRIAWDO-UHFFFAOYAO