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Ethyl N-cyclohexyl-N-(phenylcarbamoyl)-β-alaninate

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Name

Ethyl N-cyclohexyl-N-(phenylcarbamoyl)-β-alaninate

EINECS N/A
CAS No. 6640-07-9 Density 1.12 g/cm3
PSA N/A LogP N/A
Solubility N/A Melting Point N/A
Formula C18H26N2O3 Boiling Point 503.8 °C at 760 mmHg
Molecular Weight 318.4106 Flash Point 258.5 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 6640-07-9 (ethyl N-cyclohexyl-N-(phenylcarbamoyl)-beta-alaninate) Hazard Symbols N/A
Synonyms

NSC49072;β-Alanine,N-cyclohexyl-N-[(phenylamino)carbonyl]-, ethyl ester;

 

Ethyl N-cyclohexyl-N-(phenylcarbamoyl)-β-alaninate Specification

The Ethyl N-cyclohexyl-N-(phenylcarbamoyl)-β-alaninate, with the CAS registry number 6640-07-9, is also known as β-Alanine, N-cyclohexyl-N-[(phenylamino)carbonyl]-, ethyl ester. This chemical's molecular formula is C18H26N2O3 and molecular weight is 318.4106. What's more, its IUPAC name is Ethyl 3-[cyclohexyl(phenylcarbamoyl)amino]propanoate.

Physical properties about Ethyl N-cyclohexyl-N-(phenylcarbamoyl)-β-alaninate are: (1)ACD/LogP: 3.84; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 49.85 Å2; (7)Index of Refraction: 1.547; (8)Molar Refractivity: 89.76 cm3; (9)Molar Volume: 282.7 cm3; (10)Polarizability: 35.58×10-24 cm3; (11)Surface Tension: 46.4 dyne/cm; (12)Density: 1.12 g/cm3; (13)Flash Point: 258.5 °C; (14)Enthalpy of Vaporization: 77.31 kJ/mol; (15)Boiling Point: 503.8 °C at 760 mmHg; (16)Vapour Pressure: 2.82E-10 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(N(CCC(=O)OCC)C1CCCCC1)Nc2ccccc2
(2) InChI: InChI=1/C18H26N2O3/c1-2-23-17(21)13-14-20(16-11-7-4-8-12-16)18(22)19-15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3,(H,19,22)
(3) InChIKey: BRQJARCKAHLTRH-UHFFFAOYAC

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