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| CAS No.: | 27848-84-6 |
|---|---|
| Name: | Nicergoline |
| Article Data: | 14 |
| Molecular Structure: | |
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| Formula: | C24H26BrN3O3 |
| Molecular Weight: | 484.393 |
| Synonyms: | (+)-10-Methoxy-1,6-dimethylergoline-8-beta-methanol 5-bromonicotinate;1-Methyl-lumilysergol 8-(5-bromonicotinate) 10-methyl ether;10-Methoxy-1,6-dimethyl-ergolin-8-beta-methanol-(5-bromnicotinat);8-beta-((5-Bromonicotinoyloxy)methyl)-1,6-dimethyl-10-alpha-methoxyergoline; |
| EINECS: | 248-694-6 |
| Density: | 1.47 g/cm3 |
| Melting Point: | 136-138° |
| Boiling Point: | 594.4 °C at 760 mmHg |
| Flash Point: | 313.3 °C |
| Solubility: | Soluble in alcohol, chloroform, and acetone. Insoluble in water. |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| Safety: | 36 |
| PSA: | 56.59000 |
| LogP: | 3.84880 |
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Specification
The Nicergoline is an organic compound with the formula C24H26BrN3O3. The systematic name of this chemical is [(8β)-10-methoxy-1,6-dimethylergolin-8-yl]methyl 5-bromopyridine-3-carboxylate. With the CAS registry number 27848-84-6, it is also named as 1-Methyllumilysergol 8-(5-Bromonicotinate) 10-Methyl Ether. The product's categories are Miscellaneous Natural Products; Miscellaneous; Adrenoceptor. Besides, it should be stored at temperature of 2 - 8 °C.
Physical properties about Nicergoline are: (1)ACD/LogP: 4.34; (2)ACD/LogD (pH 5.5): 2.12; (3)ACD/LogD (pH 7.4): 3.81; (4)ACD/BCF (pH 5.5): 6.99; (5)ACD/BCF (pH 7.4): 343.15; (6)ACD/KOC (pH 5.5): 32.71; (7)ACD/KOC (pH 7.4): 1604.94; (8)#H bond acceptors: 6; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 56.59 Å2; (11)Index of Refraction: 1.67; (12)Molar Refractivity: 122.53 cm3; (13)Molar Volume: 327.9 cm3; (14)Polarizability: 48.57×10-24cm3; (15)Surface Tension: 50.6 dyne/cm; (16)Density: 1.47 g/cm3; (17)Flash Point: 313.3 °C; (18)Enthalpy of Vaporization: 88.59 kJ/mol; (19)Boiling Point: 594.4 °C at 760 mmHg; (20)Vapour Pressure: 4.28E-14 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. When you are using it, wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(cnc1)C(=O)OC[C@@H]3C[C@]4(OC)c5cccc2c5c(cn2C)C[C@H]4N(C3)C
(2)InChI: InChI=1/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1
(3)InChIKey: YSEXMKHXIOCEJA-FVFQAYNVBF
(4)Std. InChI: InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1
(5)Std. InChIKey: YSEXMKHXIOCEJA-FVFQAYNVSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | intravenous | 20mg/kg (20mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Arzneimittel-Forschung. Drug Research. Vol. 29, Pg. 1206, 1979. |
| dog | LD50 | oral | 790mg/kg (790mg/kg) | Kiso to Rinsho. Clinical Report. Vol. 20, Pg. 5907, 1986. | |
| mouse | LD50 | intraperitoneal | 198mg/kg (198mg/kg) | SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Journal of Pharmacobio-Dynamics. Vol. 10, Pg. 35, 1987. |
| mouse | LD50 | intravenous | 46mg/kg (46mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: ATAXIA | Arzneimittel-Forschung. Drug Research. Vol. 29, Pg. 1206, 1979. |
| mouse | LD50 | oral | 633mg/kg (633mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 29, Pg. 1223, 1979. | |
| mouse | LD50 | subcutaneous | 1025mg/kg (1025mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 19, Pg. 735, 1988. | |
| rat | LD50 | intraperitoneal | 1571mg/kg (1571mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 19, Pg. 735, 1988. | |
| rat | LD50 | intravenous | 42mg/kg (42mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Arzneimittel-Forschung. Drug Research. Vol. 29, Pg. 1206, 1979. |
| rat | LD50 | oral | 1193mg/kg (1193mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 19, Pg. 735, 1988. | |
| rat | LD50 | subcutaneous | 776mg/kg (776mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 29, Pg. 1223, 1979. |