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| CAS No.: | 7081-40-5 |
|---|---|
| Name: | 1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine |
| Molecular Structure: | |
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| Formula: | C20H23NS.HCl.H2O |
| Molecular Weight: | 363.94 |
| Synonyms: | Metixene hydrochloride (JAN);1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine;Metixeno [INN-Spanish];Dalpan;Methixart;Methixene hydrochloride (USAN);4-27-00-01421 (Beilstein Handbook Reference);Raunana;1553-34-0;Cholinfall (TN);Methixen [German];4969-02-2;Tremonil;SJ 1977;Metixenum [INN-Latin];1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine hydrate hydrochloride;Cholinfall;Tremaril;Methyloxan;Piperidine, 1-methyl-3-(thioxanthen-9-ylmethyl)-;Trest;1-Methyl-3-(thioxanthen-9-ylmethyl)piperidine hydrochloride monohydrate;Tremoquil;Metisene [DCIT];Methixene hydrochloride [USAN];Piperidine, 1-methyl-3-(9H-thioxanthen-9-ylmethyl)-, hydrochloride, monohydrate;Methixene hydrochloride monohydrate;1-Methyl-3-(thioxanthen-9-ylmethyl) piperidine;Methixene hydrochloride; |
| Boiling Point: | 419.7 °C at 760 mmHg |
| Flash Point: | 207.6 °C |
| PSA: | 37.77000 |
| LogP: | 5.69060 |
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Specification
The cas register number of Methixene hydrochloride hydrete is 7081-40-5. It also can be called as 1-Methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine hydrochloride hydrete and the IUPAC Name about this chemical is 1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine hydrate hydrochloride. Classification Code about this chemical is Relaxant [smooth muscle].
Physical properties about Methixene hydrochloride hydrete are: (1)ACD/LogP: 5.46; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.4; (4)ACD/LogD (pH 7.4): 3.35; (5)ACD/BCF (pH 5.5): 7.3; (6)ACD/BCF (pH 7.4): 65.07; (7)ACD/KOC (pH 5.5): 19.57; (8)ACD/KOC (pH 7.4): 174.54; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 28.54 Å2; (12)Flash Point: 207.6 °C; (13)Enthalpy of Vaporization: 67.34 kJ/mol; (14)Boiling Point: 419.7 °C at 760 mmHg; (15)Vapour Pressure: 2.99E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O.S2c1ccccc1C(c3c2cccc3)CC4CCCN(C)C4
(2)InChI: InChI=1/C20H23NS.ClH.H2O/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20;;/h2-5,8-11,15,18H,6-7,12-14H2,1H3;1H;1H2
(3)InChIKey: RAOHHYUBMJLHNC-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C20H23NS.ClH.H2O/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20;;/h2-5,8-11,15,18H,6-7,12-14H2,1H3;1H;1H2
(5)Std. InChIKey: RAOHHYUBMJLHNC-UHFFFAOYSA-N