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2-(2-Chlorophenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone

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Name

2-(2-Chlorophenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone

EINECS -0
CAS No. 864445-54-5 Density 1.12
Solubility Melting Point
Formula Boiling Point
Molecular Weight 339.85848 Flash Point
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 864445-54-5 (1-Pentyl-3-(2-chlorophenylacetyl)indole) Hazard Symbols
Synonyms

1-Pentyl-3-(2-chlorophenylacetyl)indole;2-(2-chlorophenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone;2-(2-Chlorophenyl)-1-(1-pentylindol-3-yl)ethanone;JWH 203 (exempt preparation)

 

2-(2-Chlorophenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone Specification

The systematic name of JWH 203 is 2-(2-chlorophenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone. With the CAS registry number 864445-54-5, it is also named as 1-Pentyl-3-(2-chlorophenylacetyl)indole. It acts as a cannabinoid agonist with approximately equal affinity at both the CB1 and CB2 receptors, having a Ki of 8.0nM at CB1 and 7.0nM at CB2. In addition, its molecular formula is C21H22ClNO and molecular weight is 339.858.

The other characteristics of JWH 203 can be summarized as: (1)ACD/LogP: 5.80; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.8; (4)ACD/LogD (pH 7.4): 5.8; (5)ACD/BCF (pH 5.5): 15096.9; (6)ACD/BCF (pH 7.4): 15096.9; (7)ACD/KOC (pH 5.5): 34106.37; (8)ACD/KOC (pH 7.4): 34106.37; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 22 Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 100.9 cm3; (15)Molar Volume: 301.5 cm3; (16)Polarizability: 40×10-24cm3; (17)Surface Tension: 40.7 dyne/cm; (18)Density: 1.12 g/cm3; (19)Flash Point: 254.8 °C; (20)Enthalpy of Vaporization: 76.57 kJ/mol; (21)Boiling Point: 497.7 °C at 760 mmHg; (22)Vapour Pressure: 4.84E-10 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: CCCCCn1cc(c2c1cccc2)C(=O)Cc3ccccc3Cl
(2)InChI: InChI=1/C21H22ClNO/c1-2-3-8-13-23-15-18(17-10-5-7-12-20(17)23)21(24)14-16-9-4-6-11-19(16)22/h4-7,9-12,15H,2-3,8,13-14H2,1H3
(3)InChIKey: YDINKDBAZJOSLV-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C21H22ClNO/c1-2-3-8-13-23-15-18(17-10-5-7-12-20(17)23)21(24)14-16-9-4-6-11-19(16)22/h4-7,9-12,15H,2-3,8,13-14H2,1H3
(5)Std. InChIKey: YDINKDBAZJOSLV-UHFFFAOYSA-N

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