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| CAS No.: | 37686-84-3 |
|---|---|
| Name: | S(+)-N,N-DIETHYL-N'([8ALPHA]-6-METHYLERGOLIN-8-YL)UREA |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C20H28 N4 O |
| Molecular Weight: | 340.469 |
| Synonyms: | Ergoline,urea deriv.; Indolo[4,3-fg]quinoline, urea deriv.; (+)-(5R,8S,10R)-Terguride;(+)-Terguride; (5R,8S,10R)-Terguride; 6-Methyl-8a-(diethylcarbamoylamino)ergoline; 9,10a-Dihydrolisuride;N,N-Diethyl-N'-(D-6-methyl-10a-isoergolin-8-yl)urea; TDHL; Tergurid; Terguride; trans-Dihydrolisuride |
| Density: | 1.21g/cm3 |
| Melting Point: | 203-204° (dec); mp 205-207° (dec) (Cerny) |
| Boiling Point: | 588°C at 760 mmHg |
| Flash Point: | 309.4°C |
| Hazard Symbols: | T |
| Risk Codes: | 23/24/25 |
| Safety: | Poison by ingestion and intravenous routes. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx. |
| PSA: | 51.37000 |
| LogP: | 3.26050 |
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Chemistry
Molecular Formula: C20H28N4O
Molar mass: 340.46 g/mol
EINECS: 253-624-2
Density: 1.21 g/cm3
Flash Point: 309.4 °C
Index of Refraction: 1.639
Boiling Point: 588 °C at 760 mmHg
Vapour Pressure: 8.3E-14 mmHg at 25°C
Solubility: DMSO: soluble
Form: Solid
Color: White
Structure of 9,10a-Dihydrolisuride (37686-84-3):
XLogP3-AA: 2.5
H-Bond Donor: 2
H-Bond Acceptor: 2
SMILES: O=C(N(CC)CC)N[C@H]2C[C@@H]3c4cccc1c4c(cn1)C[C@H]3N(C2)C
InChI: InChI=1/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16+,18+/m0/s1
InChIKey: JOAHPSVPXZTVEP-YXJHDRRABA
Std. InChI: InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16+,18+/m0/s1
Std. InChIKey: JOAHPSVPXZTVEP-YXJHDRRASA-N
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| monkey | LD50 | oral | > 500mg/kg (500mg/kg) | Drugs in Japan Vol. -, Pg. 832, 1995. | |
| mouse | LD50 | intraperitoneal | 272mg/kg (272mg/kg) | GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS KIDNEY, URETER, AND BLADDER: HEMATURIA KIDNEY, URETER, AND BLADDER: INCONTINENCE | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 21, Pg. 329, 1993. |
| mouse | LD50 | intravenous | 75mg/kg (75mg/kg) | Collection of Czechoslovak Chemical Communications. Vol. 52, Pg. 2983, 1987. | |
| mouse | LD50 | oral | 160mg/kg (160mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS KIDNEY, URETER, AND BLADDER: INCONTINENCE | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 21, Pg. 329, 1993. |
| mouse | LD50 | subcutaneous | > 2gm/kg (2000mg/kg) | SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 21, Pg. 329, 1993. |
| rat | LD50 | intraperitoneal | 2gm/kg (2000mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS KIDNEY, URETER, AND BLADDER: INCONTINENCE | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 21, Pg. 329, 1993. |
| rat | LD50 | oral | 100mg/kg (100mg/kg) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 21, Pg. 329, 1993. |
| rat | LD50 | subcutaneous | > 2gm/kg (2000mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS KIDNEY, URETER, AND BLADDER: INCONTINENCE | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 21, Pg. 329, 1993. |
Safety Profile
Poison by ingestion and intravenous routes. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx.
Hazard Codes: T.gif){kind=small}
Risk Statements:
23: Toxic by inhalation
24: Toxic in contact with skin
25: Toxic if swallowed
Safety Statements:
36: Wear suitable protective clothing
37: Wear suitable gloves
39: Wear eye/face protection
45: In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
Specification
9,10a-Dihydrolisuride (37686-84-3) also can be called Dironyl ; Transdihydrolisuride ; 1,1-Diethyl-3-(6-methylergolin-8alpha-yl)urea ; 6-Methyl-8a-(diethylcarbamoylamino)ergoline ; 6-Methyl-8alpha-(diethylcarbamoylamino)ergoline and 1-((5R,8S,10R)-6-Methyl-8-ergolinyl)-3,3-diethylurea .