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CAS No.: | 819850-16-3 |
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Name: | 2-PYRIMIDIN-2-YL-PROPIONIC ACID |
Molecular Structure: | |
Formula: | C7H8N2O2 |
Molecular Weight: | 152.15 |
Synonyms: | Alpha-methyl-2-pyrimidineacetic acid; |
Density: | 1.261 g/cm3 |
Boiling Point: | 278.5 °C at 760 mmHg |
Flash Point: | 122.2 °C |
PSA: | 63.08000 |
LogP: | 0.66470 |
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The 2-Pyrimidin-2-ylpropionic acid, with the CAS registry number 819850-16-3, is also known as Alpha-methyl-2-pyrimidineacetic acid. This chemical's molecular formula is C7H8N2O2 and molecular weight is 152.15. What's more, both its IUPAC name and systematic name are the same which is called 2-Pyrimidin-2-ylpropanoic acid.
Physical properties about 2-Pyrimidin-2-ylpropionic acid are: (1) # of Rule of 5 Violations: 0; (2) ACD/BCF (pH 5.5): 1; (3) ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5) ACD/KOC (pH 7.4): 1; (6) #H bond acceptors: 4; (7) #H bond donors: 1; (8) #Freely Rotating Bonds: 2; (9) Polar Surface Area: 63.08 Å2; (10) Index of Refraction: 1.546; (11) Molar Refractivity: 38.18 cm3; (12) Molar Volume: 120.5 cm3; (13) Surface Tension: 57.7 dyne/cm; (14) Density: 1.261 g/cm3; (15) Flash Point: 122.2 °C; (16) Enthalpy of Vaporization: 54.62 kJ/mol; (17) Boiling Point: 278.5 °C at 760 mmHg; (18) Vapour Pressure: 0.00203 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CC(C(O)=O)c1ncccn1
(2) InChI: InChI=1/C7H8N2O2/c1-5(7(10)11)6-8-3-2-4-9-6/h2-5H,1H3,(H,10,11)
(3) InChIKey: YQMWOWKVXYJNFX-UHFFFAOYAT