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Basic Information
CAS No.: 88053-13-8
Name: 1-(piperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
Article Data: 8
Molecular Structure:
Molecular Structure of 88053-13-8 (1-(piperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one)
Formula: C16H22N2O4
Molecular Weight: 306.362
Synonyms: 1-[1-Oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]piperazine;
EINECS: 1533716-785-6
Density: 1.153 g/cm3
Boiling Point: 512.4 °C at 760 mmHg
Flash Point: 263.7 °C
PSA: 60.03000
LogP: 1.42410
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  • Synova( Tianjin ) Chemical Technology Co,.Ltd

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Specification

The systematic name of 1-(1-Piperazinyl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one is 1-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine. With the CAS registry number 88053-13-8, it is also named as 1-[1-Oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]piperazine. In addition, its molecular formula is C16H22N2O4 and molecular weight is 306.36.

The other characteristics of 1-(1-Piperazinyl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one can be summarized as: (1)ACD/LogP: 0.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.66; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1.7; (6)ACD/KOC (pH 5.5): 1.81; (7)ACD/KOC (pH 7.4): 45.65; (8)#H bond acceptors: 6; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 60.03 Å2; (12)Index of Refraction: 1.556; (13)Molar Refractivity: 85.43 cm3; (14)Molar Volume: 265.6 cm3; (15)Polarizability: 33.86×10-24cm3; (16)Surface Tension: 42.3 dyne/cm; (17)Density: 1.153 g/cm3; (18)Flash Point: 263.7 °C; (19)Enthalpy of Vaporization: 78.35 kJ/mol; (20)Boiling Point: 512.4 °C at 760 mmHg; (21)Vapour Pressure: 1.3E-10 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(/C=C/c1cc(OC)c(OC)c(OC)c1)N2CCNCC2
(2)InChI: InChI=1/C16H22N2O4/c1-20-13-10-12(11-14(21-2)16(13)22-3)4-5-15(19)18-8-6-17-7-9-18/h4-5,10-11,17H,6-9H2,1-3H3/b5-4+
(3)InChIKey: ZQXXBLADSLNAAT-SNAWJCMRBU
(4)Std. InChI: InChI=1S/C16H22N2O4/c1-20-13-10-12(11-14(21-2)16(13)22-3)4-5-15(19)18-8-6-17-7-9-18/h4-5,10-11,17H,6-9H2,1-3H3/b5-4+
(5)Std. InChIKey: ZQXXBLADSLNAAT-SNAWJCMRSA-N