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CAS No.: | 111247-60-0 |
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Name: | 1-PYRIMIDIN-2-YL-PIPERIDINE-4-CARBOXYLIC ACID ETHYL ESTER |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C12H17N3O2 |
Molecular Weight: | 235.286 |
Synonyms: | 1-(Pyrimidin-2-yl)piperidine-4-carboxylicacid ethyl ester;1-Pyrimidin-2-yl-piperidine-4-carboxylic acid ethy;Ethyl 1-(pyrimidin-2-yl)piperidine-4-carboxylate; |
Density: | 1.163 g/cm3 |
Boiling Point: | 373.4 °C at 760 mmHg |
Flash Point: | 179.6 °C |
PSA: | 55.32000 |
LogP: | 1.32110 |
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The 4-Piperidinecarboxylicacid, 1-(2-pyrimidinyl)-, ethyl ester, with the CAS registry number 111247-60-0, is also known as 1-(Pyrimidin-2-yl)piperidine-4-carboxylicacid ethyl ester. It belongs to the product categories of Esters; Pyrans, Piperidines & Piperazines; Pyrans, Piperidines & Piperazines. This chemical's molecular formula is C12H17N3O2 and molecular weight is 235.28. What's more, its IUPAC name is ethyl 1-pyrimidin-2-ylpiperidine-4-carboxylate.
Physical properties of 4-Piperidinecarboxylicacid, 1-(2-pyrimidinyl)-, ethyl ester are: (1)ACD/LogP: 2.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.92; (4)ACD/LogD (pH 7.4): 2.05; (5)ACD/BCF (pH 5.5): 15.82; (6)ACD/BCF (pH 7.4): 21.25; (7)ACD/KOC (pH 5.5): 230.75; (8)ACD/KOC (pH 7.4): 309.91; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.32 Å2; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 62.83 cm3; (15)Molar Volume: 202.2 cm3; (16)Surface Tension: 49.1 dyne/cm; (17)Density: 1.163 g/cm3; (18)Flash Point: 179.6 °C; (19)Enthalpy of Vaporization: 62.07 kJ/mol; (20)Boiling Point: 373.4 °C at 760 mmHg; (21)Vapour Pressure: 8.98E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)C1CCN(CC1)C2=NC=CC=N2
(2)InChI: InChI=1S/C12H17N3O2/c1-2-17-11(16)10-4-8-15(9-5-10)12-13-6-3-7-14-12/h3,6-7,10H,2,4-5,8-9H2,1H3
(3)InChIKey: QMAXUUVHHTYNHC-UHFFFAOYSA-N