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4-Piperidinecarboxylicacid, 4-cyano-1-(phenylmethyl)-, ethyl ester

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Name

4-Piperidinecarboxylicacid, 4-cyano-1-(phenylmethyl)-, ethyl ester

EINECS N/A
CAS No. 123730-67-6 Density 1.13 g/cm3
PSA 53.33000 LogP 2.29338
Solubility N/A Melting Point N/A
Formula C16H20N2O2 Boiling Point 395 °C at 760 mmHg
Molecular Weight 272.347 Flash Point 192.7 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 123730-67-6 (1-BENZYL-4-CYANO-4-PIPERIDINECARBOXYLIC ACID ETHYL ESTER) Hazard Symbols N/A
Synonyms

1-Benzyl-4-cyano-4-piperidinecarboxylicacid ethyl ester;ethyl 1-benzyl-4-cyanopiperidine-4-carboxylate;4-piperidinecarboxylic acid, 4-cyano-1-(phenylmethyl)-, ethyl ester;Ethyl 1-benzyl-4-cyanopiperidine-4-carboxylate;

 

4-Piperidinecarboxylicacid, 4-cyano-1-(phenylmethyl)-, ethyl ester Specification

The 4-Piperidinecarboxylicacid, 4-cyano-1-(phenylmethyl)-, ethyl ester, with the CAS registry number 123730-67-6, has the systematic name of ethyl 1-benzyl-4-cyanopiperidine-4-carboxylate. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C16H20N2O2.

The characteristics of 4-Piperidinecarboxylicacid, 4-cyano-1-(phenylmethyl)-, ethyl ester are as followings: (1)ACD/LogP: 2.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.33; (4)ACD/LogD (pH 7.4): 2.08; (5)ACD/BCF (pH 5.5): 3.93; (6)ACD/BCF (pH 7.4): 22.1; (7)ACD/KOC (pH 5.5): 55.75; (8)ACD/KOC (pH 7.4): 313.63; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 53.33 Å2; (13)Index of Refraction: 1.554; (14)Molar Refractivity: 76.7 cm3; (15)Molar Volume: 239.2 cm3; (16)Polarizability: 30.4×10-24cm3; (17)Surface Tension: 48.8 dyne/cm; (18)Density: 1.13 g/cm3; (19)Flash Point: 192.7 °C; (20)Enthalpy of Vaporization: 64.51 kJ/mol; (21)Boiling Point: 395 °C at 760 mmHg; (22)Vapour Pressure: 1.9E-06 mmHg at 25°C.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CCOC(=O)C2(CCN(Cc1ccccc1)CC2)C#N
(2)InChI: InChI=1/C16H20N2O2/c1-2-20-15(19)16(13-17)8-10-18(11-9-16)12-14-6-4-3-5-7-14/h3-7H,2,8-12H2,1H3
(3)InChIKey: FPMGPVRBKDTWFD-UHFFFAOYAF

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