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CAS No.: | 189950-11-6 |
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Name: | TRODAT |
Molecular Structure: | |
Formula: | C21H34ClN3S2 |
Molecular Weight: | 428.10 |
Synonyms: | Ethanethiol,2-[[2-[[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-yl]methyl](2-mercaptoethyl)amino]ethyl]amino]-,[1R-(exo,exo)]-;Tropantiol; |
Density: | 1.143 g/cm3 |
Boiling Point: | 534.622 °C at 760 mmHg |
Flash Point: | 277.129 °C |
Appearance: | Colourless oil |
PSA: | 96.11000 |
LogP: | 3.98630 |
The CAS register number of Tropantiol is 189950-11-6. It also can be called as 2-[[2-[[[(1R,2R,3S,5S)-3-(4-Chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-yl]methyl](2-mercaptoethyl)amino]ethyl]amino]ethanethiol and the IUPAC name about this chemical is 2-[2-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-4-yl]methyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol. The molecular formula about this chemical is C21H34ClN3S2 and the molecular weight is 428.10. Classification code about this chemical is Diagnosis or exclusion of Parkinsonian syndrome with or without dopaminergic deficit.
Physical properties about Tropantiol are: (1)ACD/LogP: 5.35; (2)# of Rule of 5 Violations: 1; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 12; (10)Polar Surface Area: 96.11Å2; (11)Index of Refraction: 1.574; (12)Molar Refractivity: 123.548 cm3; (13)Molar Volume: 374.411 cm3; (14)Polarizability: 48.978x10-24cm3; (15)Surface Tension: 43.508 dyne/cm; (16)Enthalpy of Vaporization: 81.088 kJ/mol; (17)Boiling Point: 534.622 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(cc1)[C@H]3C[C@H]2N(C)[C@H](CC2)[C@H]3CN(CCNCCS)CCS
(2)InChI: InChI=1/C21H34ClN3S2/c1-24-18-6-7-21(24)20(15-25(11-13-27)10-8-23-9-12-26)19(14-18)16-2-4-17(22)5-3-16/h2-5,18-21,23,26-27H,6-15H2,1H3/t18-,19+,20-,21+/m0/s1
(3)InChIKey: HZLFSOZSLFKJKA-JSXRDJHFBV
(4)Std. InChI: InChI=1S/C21H34ClN3S2/c1-24-18-6-7-21(24)20(15-25(11-13-27)10-8-23-9-12-26)19(14-18)16-2-4-17(22)5-3-16/h2-5,18-21,23,26-27H,6-15H2,1H3/t18-,19+,20-,21+/m0/s1
(5)Std. InChIKey: HZLFSOZSLFKJKA-JSXRDJHFSA-N