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Lomerizine

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Name

Lomerizine

EINECS N/A
CAS No. 101477-55-8 Density 1.203g/cm3
PSA 34.17000 LogP 4.77360
Solubility N/A Melting Point 213-215ºC
Formula C27H30F2N2O3 Boiling Point 527.3°Cat760mmHg
Molecular Weight 468.54 Flash Point 272.7°C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 101477-55-8 (Lomerizine) Hazard Symbols N/A
Synonyms

Lomerizine;

 

Lomerizine Specification

The Lomerizine with cas registry number of 101477-55-8,  has the systematic name of 1-[bis(4-fluorophenyl)methyl]-4-(2,3,4-trimethoxybenzyl)piperazine. And its IUPAC name is the same one. Besides this, it is also named 1-(2,3,4-trimethoxybenzyl)-4-[bis(4-fluorophenyl)methyl]piperazine.

Physical properties about this chemical are: (1)ACD/LogP: 3.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.93; (4)ACD/LogD (pH 7.4): 3.46; (5)ACD/BCF (pH 5.5): 72.68; (6)ACD/BCF (pH 7.4): 251.22; (7)ACD/KOC (pH 5.5): 521.16; (8)ACD/KOC (pH 7.4): 1801.49; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 34.17 Å2; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 128.33 cm3; (15)Molar Volume: 389.4 cm3; (16)Polarizability: 50.87×10-24cm3; (17)Surface Tension: 44 dyne/cm; (18)Enthalpy of Vaporization: 80.18 kJ/mol; (19)Vapour Pressure: 3.31E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1)C(c2ccc(F)cc2)N3CCN(CC3)Cc4ccc(OC)c(OC)c4OC;
(2)InChI: InChI=1/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3;
(3)InChIKey: JQSAYKKFZOSZGJ-UHFFFAOYAQ;
(4)Std. InChI: InChI=1S/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3;
(5)Std. InChIKey: JQSAYKKFZOSZGJ-UHFFFAOYSA-N

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