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3-Piperidinecarboxylic acid, 1-(phenylmethyl)-, ethyl ester

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Name

3-Piperidinecarboxylic acid, 1-(phenylmethyl)-, ethyl ester

EINECS N/A
CAS No. 72551-53-2 Density 1.075 g/cm3
PSA 29.54000 LogP 2.39960
Solubility N/A Melting Point N/A
Formula C15H21NO2 Boiling Point 327 °C at 760 mmHg
Molecular Weight 247.337 Flash Point 110.7 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 72551-53-2 (ETHYL 1-BENZYLPIPERIDINE-3-CARBOXYLATE) Hazard Symbols IrritantXi
Synonyms

Nipecoticacid, 1-benzyl-, ethyl ester (7CI);1-Benzylpiperidine-3-carboxylic acid ethylester;Ethyl 1-(Phenylmethyl)-3-piperidinecarboxylate;Ethyl1-benzyl-3-piperidinecarboxylate;

Article Data 10

3-Piperidinecarboxylic acid, 1-(phenylmethyl)-, ethyl ester Specification

This chemical is called 3-Piperidinecarboxylic acid, 1-(phenylmethyl)-, ethyl ester, and it can also be named as Ethyl 1-benzylpiperidine-3-carboxylate. With the molecular formula of C15H21NO2, its molecular weight is 247.33. The CAS registry number of this chemical is 72551-53-2.

Other characteristics of the 3-Piperidinecarboxylic acid, 1-(phenylmethyl)-, ethyl ester can be summarised as followings: (1)ACD/LogP: 2.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.47; (4)ACD/LogD (pH 7.4): 2.17; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 19.2; (7)ACD/KOC (pH 5.5): 4; (8)ACD/KOC (pH 7.4): 199.16; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 71.37 cm3; (15)Molar Volume: 229.9 cm3; (16)Polarizability: 28.29×10-24cm3; (17)Surface Tension: 41.7 dyne/cm; (18)Density: 1.075 g/cm3; (19)Flash Point: 110.7 °C; (20)Enthalpy of Vaporization: 56.93 kJ/mol; (21)Boiling Point: 327 °C at 760 mmHg; (22)Vapour Pressure: 0.000208 mmHg at 25°C.

Production method of this chemical: The 3-Piperidinecarboxylicacid, 1-(phenylmethyl)- could be obtained by the reactant of πperidine-3-carboxylic acid ethyl ester. This reaction needs the reagent of ammonium formate, the catalyst of 10percent Pd-C, and the solvent of methanol. The yield is 91 %. In addition, this reaction should be taken for 10 minutes. The other condition is heating.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing when you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC)C2CN(Cc1ccccc1)CCC2
2.InChI: InChI=1/C15H21NO2/c1-2-18-15(17)14-9-6-10-16(12-14)11-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3
3.InChIKey: CDMAVYOAEITWFQ-UHFFFAOYAF

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