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CAS No.: | 1513-70-8 |
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Name: | 4(3H)-PYRIMIDINONE, 6-AMINO-2-(TRIFLUOROMETHYL)- |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C5H4F3N3O |
Molecular Weight: | 179.101 |
Synonyms: | 4-Pyrimidinol,6-amino-2-(trifluoromethyl)- (7CI,8CI);NSC 53127; |
Density: | 1.75 g/cm3 |
Boiling Point: | 166.6 °C at 760 mmHg |
Flash Point: | 54.6 °C |
PSA: | 71.77000 |
LogP: | 0.95210 |
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The 4(3H)-Pyrimidinone,6-amino-2-(trifluoromethyl)-, with the CAS registry number 1513-70-8, is also known as 4-Pyrimidinol, 6-amino-2-(trifluoromethyl)-. This chemical's molecular formula is C5H4F3N3O and molecular weight is 179.1. What's more, its systematic name is called 6-Amino-2-(trifluoromethyl)pyrimidin-4(1H)-one.
Physical properties about 4(3H)-Pyrimidinone,6-amino-2-(trifluoromethyl)- are: (1)ACD/LogP: 0.44; (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): 4.33; (6)ACD/KOC (pH 7.4): 1.98; (7)#H bond acceptors: 4; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 35.91 Å2; (11)Index of Refraction: 1.54; (12)Molar Refractivity: 32.05 cm3; (13)Molar Volume: 102 cm3; (14)Surface Tension: 42.3 dyne/cm; (15)Density: 1.75 g/cm3; (16)Flash Point: 54.6 °C; (17)Enthalpy of Vaporization: 40.31 kJ/mol; (18)Boiling Point: 166.6 °C at 760 mmHg; (19)Vapour Pressure: 1.77 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C/1/N=C(\NC(\N)=C\1)C(F)(F)F
(2) InChI: InChI=1/C5H4F3N3O/c6-5(7,8)4-10-2(9)1-3(12)11-4/h1H,(H3,9,10,11,12)
(3) InChIKey: RCAWEPKTQGJPBV-UHFFFAOYAS