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167465-36-3

Basic Information
CAS No.: 167465-36-3
Name: 1-Piperazineethanol,4-[(1aa,6a,10ba)-1,1-difluoro-1,1a,6,10b-tetrahydrodibenzo[a,e]cyclopropa[c]cyclohepten-6-yl]-a-[(5-quinolinyloxy)methyl]-,hydrochloride (1:3), (aR)-
Molecular Structure:
Molecular Structure of 167465-36-3 (1-Piperazineethanol,4-[(1aa,6a,10ba)-1,1-difluoro-1,1a,6,10b-tetrahydrodibenzo[a,e]cyclopropa[c]cyclohepten-6-yl]-a-[(5-quinolinyloxy)methyl]-,hydrochloride (1:3), (aR)-)
Formula: C32H31F2N3O2.3(HCl)
Molecular Weight: 636.997
Synonyms: 1-Piperazineethanol,4-(1,1-difluoro-1,1a,6,10b-tetrahydrodibenzo[a,e]cyclopropa[c]cyclohepten-6-yl)-a-[(5-quinolinyloxy)methyl]-,trihydrochloride, [6(R)-(1aa,6a,10ba)]-;1-Piperazineethanol, 4-[(1aa,6a,10ba)-1,1-difluoro-1,1a,6,10b-tetrahydrodibenzo[a,e]cyclopropa[c]cyclohepten-6-yl]-a-[(5-quinolinyloxy)methyl]-,trihydrochloride, (aR)- (9CI);LY 335979;RS 33295-198;Zosuquidar hydrochloride;Zosuquidartrihydrochloride;
EINECS: N/A
Density: N/A
Melting Point: 172-176°C
Boiling Point: 690.5 °C at 760 mmHg
Flash Point: 371.4 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 48.83000
LogP: 7.49320
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Specification

This chemical is called Zosuquidar trihydrochloride, and it can also be named as LY335979. With the molecular formula of C32H31F2N3O2.3(HCl), its molecular weight is 636.99. The CAS registry number of this chemical is 167465-36-3. Additionally, its classification codes are P-Glycoprotein modulator; Treatment of multidrug resistance [modulator of P-gp resistance].

Other characteristics of the Zosuquidar trihydrochloride can be summarised as followings: (1)ACD/LogP: 4.30; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 5; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 37.83 Å2; (7)Flash Point: 371.4 °C; (8)Enthalpy of Vaporization: 106.28 kJ/mol; (9)Boiling Point: 690.5 °C at 760 mmHg; (10)Vapour Pressure: 5.11E-20 mmHg at 25°C; (11)Rotatable Bond Count: 6; (12)Exact Mass: 635.168467; (13)MonoIsotopic Mass: 635.168467; (14)Topological Polar Surface Area: 48.8; (15)Heavy Atom Count: 42; (16)Formal Charge: 0; (17)Complexity: 806; (18)Isotope Atom Count: 0; (19)Defined Atom StereoCenter Count 3; (20)Covalently-Bonded Unit Count: 4.

You can still convert the following datas into molecular structure: 
1.SMILES: Cl.Cl.Cl.FC4(F)[C@@H]3c1ccccc1C(c2c(cccc2)[C@@H]34)N5CCN(CC5)C[C@@H](O)COc7c6cccnc6ccc7
2.InChI: InChI=1/C32H31F2N3O2.3ClH/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27;;;/h1-14,21,29-31,38H,15-20H2;3*1H/t21-,29-,30+,31?;;;/m1.../s1
3.InChIKey: ZPFVQKPWGDRLHL-ZLYBXYBFBS