1-(1-Piperazinyl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one supplier

Name
1-(piperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
EINECS 1533716-785-6
CAS No. 88053-13-8
Article Data8
CAS DataBase
Density 1.153 g/cm³
Solubility
Melting Point
Formula C₁₆H₂₂N₂O₄
Boiling Point 512.4 °C at 760 mmHg
Molecular Weight 306.362
Flash Point 263.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1-[1-Oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]piperazine;
PSA 60.03000
LogP 1.42410

1-(1-Piperazinyl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one 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

Product Name

1-(piperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

1-(1-Piperazinyl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one Specification

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