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| CAS No.: | 113-53-1 |
|---|---|
| Name: | DOTHIEPIN |
| Molecular Structure: | |
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| Formula: | C19H21NS |
| Molecular Weight: | 295.448 |
| Synonyms: | Dibenzo[b,e]thiepin-D11(6H),g-propylamine, N,N-dimethyl-(7CI,8CI);Dibenzo[b,e]thiepin, 1-propanamine deriv.;Dosulepin;Dosulepine;Dothep;Dothiepin;IZ 914;Prothiaden;Prothiadene; |
| EINECS: | 204-031-2 |
| Density: | 1.148 g/cm3 |
| Melting Point: | 55-57° |
| Boiling Point: | 430.895 °C at 760 mmHg |
| Flash Point: | 214.398 °C |
| Appearance: | Pale yellow low melting solid |
| Transport Information: | UN 3249 |
| PSA: | 28.54000 |
| LogP: | 4.67570 |
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Specification
The IUPAC name of Dosulepin is (3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine. With the CAS registry number 113-53-1, it is also named as 11-(3-Dimethylaminopropylidene)-6,11-dihydrodibenzo(b,e)thiepin. The product's categories are Chemical Amines; Amines; Intermediates & Fine Chemicals; Pharmaceuticals; Sulfur & Selenium Compounds. When heated to decomposition it emits toxic fumes of NOx and SOx.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.35; (4)ACD/LogD (pH 7.4): 2.61; (5)ACD/BCF (pH 5.5): 1.19; (6)ACD/BCF (pH 7.4): 21.86; (7)ACD/KOC (pH 5.5): 5.59; (8)ACD/KOC (pH 7.4): 102.29; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 28.54 Å2; (13)Index of Refraction: 1.66; (14)Molar Refractivity: 95.07 cm3; (15)Molar Volume: 257.2 cm3; (16)Surface Tension: 50.9 dyne/cm; (17)Enthalpy of Vaporization: 68.64 kJ/mol; (18)Vapour Pressure: 1.25E-07 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Exact Mass: 295.13947; (21)MonoIsotopic Mass: 295.13947; (22)Topological Polar Surface Area: 28.5; (23)Heavy Atom Count: 21; (24)Complexity: 363.
Preparation of Dosulepin: It can be obtained by the following reaction.
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Uses of Dosulepin: It blocks the reuptake of serotonin and norepinephrine in the brain, thereby increasing their levels. So it is used for low-level anxiety, depression and similar disorders, as well as the treatment of chronic and ongoing pain disorders, particularly where insomnia and/or loss of appetite are present. The most common side effects are drowsiness and dry mouth as well as dry eyes.
People can use the following data to convert to the molecule structure.
1. SMILES:S3c1ccccc1/C(c2c(cccc2)C3)=C/CCN(C)C
2. InChI:InChI=1/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| human | TDLo | oral | 2143ug/kg/8D- (2.143mg/kg) | BEHAVIORAL: SLEEP BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" BEHAVIORAL: CHANGES IN PSYCHOPHYSIOLOGICAL TESTS | Human Psychopharmacology. Vol. 12, Pg. 119, 1997. |
| human | TDLo | oral | 3214ug/kg/12D (3.214mg/kg) | BEHAVIORAL: CHANGES IN PSYCHOPHYSIOLOGICAL TESTS | Human Psychopharmacology. Vol. 12, Pg. 337, 1997. |
| infant | TDLo | oral | 100mg/kg (100mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: COMA CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) | British Medical Journal. Vol. 288, Pg. 1800, 1984. |
| mouse | LD50 | intravenous | 31mg/kg (31mg/kg) | Collection of Czechoslovak Chemical Communications. Vol. 32, Pg. 2854, 1967. | |
| mouse | LD50 | oral | 320mg/kg (320mg/kg) | Journal of International Medical Research. Vol. 13, Pg. 77, 1985. | |
| rat | LD50 | oral | 450mg/kg (450mg/kg) | Journal of International Medical Research. Vol. 13, Pg. 77, 1985. | |
| women | TDLo | oral | 4500ug/kg (4.5mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) | British Medical Journal. Vol. 2, Pg. 97, 1977. |