Name: Lomerizine
SKU: 101477-55-8

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Basic Information

Molecular Structure:
CAS No.:	101477-55-8
Name:	Lomerizine

Formula:	C₂₇H₃₀F₂N₂O₃
Molecular Weight:	468.54
Synonyms:	Lomerizine;
Density:	1.203g/cm³
Melting Point:	213-215ºC
Boiling Point:	527.3°Cat760mmHg
Flash Point:	272.7°C
PSA:	34.17000
LogP:	4.77360

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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