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| CAS No.: | 52370-94-2 |
|---|---|
| Name: | ethyl 1-methyl-3-phenylpiperidine-3-carboxylate |
| Molecular Structure: | |
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| Formula: | C15H21NO2 |
| Molecular Weight: | 247.337 |
| Synonyms: | Nipecotic acid,1-methyl-3-phenyl-, ethyl ester (6CI);Nipecotic acid, 1-methyl-3-phenyl-,ethyl esters (5CI);Isopethidine;Methadin; |
| EINECS: | 257-882-7 |
| Density: | 1.055 g/cm3 |
| Boiling Point: | 331 °C at 760 mmHg |
| Flash Point: | 112.7 °C |
| PSA: | 29.54000 |
| LogP: | 2.15100 |
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Specification
The 3-Piperidinecarboxylicacid, 1-methyl-3-phenyl-, ethyl ester, with the CAS registry number 52370-94-2, is also known as 1-Methyl-3-phenyl-3-piperidinecarboxylic acid ethyl ester. Its EINECS registry number is 257-882-7. This chemical's molecular formula is C15H21NO2 and molecular weight is 247.33274. What's more, its IUPAC name is Ethyl 1-methyl-3-phenylpiperidine-3-carboxylate.
Physical properties about 3-Piperidinecarboxylicacid, 1-methyl-3-phenyl-, ethyl ester are: (1)ACD/LogP: 2.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.23; (4)ACD/LogD (pH 7.4): 1.9; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 9.48; (7)ACD/KOC (pH 5.5): 1.97; (8)ACD/KOC (pH 7.4): 91.99; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.52; (14)Molar Refractivity: 71.26 cm3; (15)Molar Volume: 234.2 cm3; (16)Polarizability: 28.25×10-24 cm3; (17)Surface Tension: 38.3 dyne/cm; (18)Density: 1.055 g/cm3; (19)Flash Point: 112.7 °C; (20)Enthalpy of Vaporization: 57.36 kJ/mol; (21)Boiling Point: 331 °C at 760 mmHg; (22)Vapour Pressure: 0.000161 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)C2(c1ccccc1)CN(C)CCC2
(2) InChI: InChI=1/C15H21NO2/c1-3-18-14(17)15(10-7-11-16(2)12-15)13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-12H2,1-2H3
(3) InChIKey: KYWYUHIJUSFICD-UHFFFAOYAN