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| CAS No.: | 71079-19-1 |
|---|---|
| Name: | Timegadine |
| Molecular Structure: | |
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| Formula: | C20H23N5S |
| Molecular Weight: | 365.502 |
| Synonyms: | Timegadine; |
| EINECS: | 275-184-0 |
| Density: | 1.31 g/cm3 |
| Boiling Point: | 537.6 °C at 760 mmHg |
| Flash Point: | 278.9 °C |
| PSA: | 90.44000 |
| LogP: | 5.48550 |
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- Total:26 Page 1 of 1 1
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Specification
The Timegadine, with the CAS registry number 71079-19-1 and EINECS registry number 275-184-0, has the systematic name of 2-cyclohexyl-1-(2-methylquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine. And the molecular formula of the chemical is C20H23N5S.
The characteristics of this chemical are as followings: (1)ACD/LogP: 4.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.38; (4)ACD/LogD (pH 7.4): 3.8; (5)ACD/BCF (pH 5.5): 10.26; (6)ACD/BCF (pH 7.4): 267.93; (7)ACD/KOC (pH 5.5): 39.28; (8)ACD/KOC (pH 7.4): 1026; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 72.86 Å2; (13)Index of Refraction: 1.701; (14)Molar Refractivity: 107.42 cm3; (15)Molar Volume: 277.5 cm3; (16)Polarizability: 42.58×10-24cm3; (17)Surface Tension: 52.7 dyne/cm; (18)Density: 1.31 g/cm3; (19)Flash Point: 278.9 °C; (20)Enthalpy of Vaporization: 81.46 kJ/mol; (21)Boiling Point: 537.6 °C at 760 mmHg; (22)Vapour Pressure: 1.25E-11 mmHg at 25°C.
Preparation of Timegadine: This chemical can be prepared by thiazol-2-ylamine and N-(cyclohexylcarbonimidoyl)-2-methylquinolin-4-amine. The reaction will need menstruum toluene. The reaction time is 1 hour with heating, and the yield is about 76%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N(=C(\Nc1nccs1)Nc2c3ccccc3nc(c2)C)\C4CCCCC4
(2)InChI: InChI=1/C20H23N5S/c1-14-13-18(16-9-5-6-10-17(16)22-14)24-19(25-20-21-11-12-26-20)23-15-7-3-2-4-8-15/h5-6,9-13,15H,2-4,7-8H2,1H3,(H2,21,22,23,24,25)
(3)InChIKey: SQVNITZYWXMWOG-UHFFFAOYAG
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | > 1gm/kg (1000mg/kg) | Journal of Medicinal Chemistry. Vol. 23, Pg. 13, 1980. |