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| CAS No.: | 193217-39-9 |
|---|---|
| Name: | 4-BENZYLIDENE-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER |
| Article Data: | 20 |
| Molecular Structure: | |
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| Formula: | C17H23NO3 |
| Molecular Weight: | 289.375 |
| Synonyms: | 4-Benzoyl-piperidine-1-carboxylic acid tert-butyl ester; |
| Density: | 1.106 g/cm3 |
| Melting Point: | 95-96 °C(Solv: ethyl ether (60-29-7)) |
| Boiling Point: | 400.633 °C at 760 mmHg |
| Flash Point: | 196.096 °C |
| PSA: | 46.61000 |
| LogP: | 3.45430 |
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- Total:22 Page 1 of 1 1
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Specification
The 1-Piperidinecarboxylic acid, 4-benzoyl-, 1, 1-dimethylethyl ester, with the CAS registry number 193217-39-9, is also known as 4-Benzoyl-piperidine-1-carboxylic acid tert-butyl ester. This chemical's molecular formula is C17H23NO3 and molecular weight is 289.3694. What's more, its systematic name is tert-Butyl 4-(phenylcarbonyl)piperidine-1-carboxylate.
Physical properties about 1-Piperidinecarboxylic acid, 4-benzoyl-, 1, 1-dimethylethyl ester are: (1)ACD/LogP: 3.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 101; (6)ACD/BCF (pH 7.4): 101; (7)ACD/KOC (pH 5.5): 947; (8)ACD/KOC (pH 7.4): 947; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.532; (14)Molar Refractivity: 81.085 cm3; (15)Molar Volume: 261.712 cm3; (16)Polarizability: 32.145×10-24 cm3; (17)Surface Tension: 41.972 dyne/cm; (18)Density: 1.106 g/cm3; (19)Flash Point: 196.096 °C; (20)Enthalpy of Vaporization: 65.153 kJ/mol; (21)Boiling Point: 400.633 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)N2CCC(C(=O)c1ccccc1)CC2
(2) InChI: InChI=1/C17H23NO3/c1-17(2,3)21-16(20)18-11-9-14(10-12-18)15(19)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
(3) InChIKey: ITLCXSHKUNNAHG-UHFFFAOYAM