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10H-Phenothiazine,10-[(3S)-1-azabicyclo[2.2.2]oct-3-ylmethyl]- (88598-74-7)

Identification
Name:10H-Phenothiazine,10-[(3S)-1-azabicyclo[2.2.2]oct-3-ylmethyl]-
Synonyms:10H-Phenothiazine,10-(1-azabicyclo[2.2.2]oct-3-ylmethyl)-, (S)-; (-)-Mequitazine; (S)-Mequitazine;Levomequitazine
CAS:88598-74-7
Molecular Formula: C20H22 N2 S
Molecular Weight: 0
Molecular Structure: (C20H22N2S) 10H-Phenothiazine,10-(1-azabicyclo[2.2.2]oct-3-ylmethyl)-, (S)-; (-)-Mequitazine; (S)-Mequitazine;Le...
Properties
Density:1.28 g/cm3
Specification:

The cas register number of (-)-Mequitazine is 88598-74-7. It also can be called as 10H-Phenothiazine,10-[(3S)-1-azabicyclo[2.2.2]oct-3-ylmethyl]- and the Systematic name about this chemical is 10-(1-azabicyclo[2.2.2]oct-3-ylmethyl)-10H-phenothiazine.

Physical properties about (-)-Mequitazine are: (1)ACD/LogP: 5.38; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.29; (4)ACD/LogD (pH 7.4): 2.68; (5)ACD/BCF (pH 5.5): 5.83; (6)ACD/BCF (pH 7.4): 14.43; (7)ACD/KOC (pH 5.5): 16.25; (8)ACD/KOC (pH 7.4): 40.23; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 31.78Å2; (12)Index of Refraction: 1.707; (13)Molar Refractivity: 98.1 cm3; (14)Molar Volume: 251.8 cm3; (15)Polarizability: 38.89x10-24cm3; (16)Surface Tension: 62 dyne/cm; (17)Enthalpy of Vaporization: 73.18 kJ/mol; (18)Vapour Pressure: 5.51E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: S2c1ccccc1N(c3c2cccc3)CC5C4CCN(CC4)C5
(2)InChI: InChI=1/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2
(3)InchIKey: HOKDBMAJZXIPGC-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2
(5)Std. InChIKey: HOKDBMAJZXIPGC-UHFFFAOYSA-N

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