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129229-99-8

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Basic Information
CAS No.: 129229-99-8
Name: {1,4-bis[(3,4,5-trimethoxyphenyl)carbonyl]piperazin-2-yl}methyl 3,3-dimethylbutanoate
Molecular Structure:
Molecular Structure of 129229-99-8 ({1,4-bis[(3,4,5-trimethoxyphenyl)carbonyl]piperazin-2-yl}methyl 3,3-dimethylbutanoate)
Formula: C31H42N2O10
Molecular Weight: 602.68
Synonyms: N,N'-Di-(3',4',5'-trimethoxybenzoyl)-2-tert-butyl acetyloxymethylpiperazine;
Density: 1.181 g/cm3
Boiling Point: 738.5 °C at 760 mmHg
Flash Point: 400.5 °C
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Specification

The Butanoic acid,3,3-dimethyl-, [1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl]methyl ester, with the CAS registry number 129229-99-8, is also known as N,N'-Di-(3',4',5'-trimethoxybenzoyl)-2-tert-butyl acetyloxymethylpiperazine. It belongs to the classification code of Drug / Therapeutic Agent. This chemical's molecular formula is C31H42N2O10 and molecular weight is 602.28. What's more, both its IUPAC name and systematic name are the same which is called [1,4-Bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl 3,3-dimethylbutanoate.

Physical properties about Butanoic acid,3,3-dimethyl-, [1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl]methyl ester are: (1)ACD/LogP: 5.05; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 5.05; (4)ACD/LogD (pH 7.4): 5.05; (5)ACD/BCF (pH 5.5): 4061.63; (6)ACD/BCF (pH 7.4): 4061.63; (7)ACD/KOC (pH 5.5): 13326.04; (8)ACD/KOC (pH 7.4): 13326.04; (9)#H bond acceptors: 12; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 122.3 Å2; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 159.17 cm3; (15)Molar Volume: 510.2 cm3; (16)Surface Tension: 42.5 dyne/cm; (17)Density: 1.181 g/cm3; (18)Flash Point: 400.5 °C; (19)Enthalpy of Vaporization: 107.73 kJ/mol; (20)Boiling Point: 738.5 °C at 760 mmHg; (21)Vapour Pressure: 1.12E-21 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1cc(OC)c(OC)c(OC)c1)N3C(CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC3)COC(=O)CC(C)(C)C
(2) InChI: InChI=1S/C31H42N2O10/c1-31(2,3)16-26(34)43-18-21-17-32(29(35)19-12-22(37-4)27(41-8)23(13-19)38-5)10-11-33(21)30(36)20-14-24(39-6)28(42-9)25(15-20)40-7/h12-15,21H,10-11,16-18H2,1-9H3
(3) InChIKey: ZVGSBMSQLRSOHN-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 700mg/kg (700mg/kg)   United States Patent Document. Vol. #4927825,