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| CAS No.: | 511-12-6 |
|---|---|
| Name: | Dihydroergotamine |
| Molecular Structure: | |
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| Formula: | C33H37 N5 O5 |
| Molecular Weight: | 583.687 |
| Synonyms: | Ergotamine,9,10-dihydro- (8CI);9,10-Dihydroergotamine;DHE;Ergotaman-3',6',18-trione,9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'a,10a)-; |
| EINECS: | 208-123-3 |
| Density: | 1.45g/cm3 |
| Melting Point: | 239° |
| Boiling Point: | 899.5°Cat760mmHg |
| Flash Point: | 497.8°C |
| Safety: | Poison by intravenous and subcutaneous routes. When heated to decomposition it emits toxic fumes of NOx. |
| PSA: | 118.21000 |
| LogP: | 2.28570 |
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This product is a nationally controlled contraband, and the Lookchem platform doesn't provide relevant sales information.
Specification
1. Introduction of Dihydroergotamine
Dihydroergotamine ,its CAS NO. is 511-12-6,the synonyms is Dihydroergotamine (base and/or unspecified salts) ; 9,10-Dihydroergotamine ; 9,10α-Dihydro-12'-hydroxy-2'-methyl-5'α-(phenylmethyl)ergotaman-3',6',18-trione.
2. Properties of Dihydroergotamine
Dihydroergotamine has the following property datas: (1)Boiling point: 899.5 °C at 760 mmHg; (2)Flash Point: 497.8 °C; (3)Density: 1.45 g/cm3; (4)Surface Tension: 79.8 dyne/cm; (5)Enthalpy of Vaporization: 136.99 kJ/mol; (6)Vapour Pressure: 8.09E-35 mmHg at 25°C; (7)XLogP3-AA: 2.4; (8)H-Bond Donor: 3; (9)H-Bond Acceptor: 6.
3. Structure Descriptors of Dihydroergotamine
You could convert the following datas into the molecular structure:
(1). InChI: InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1
(2). InChIKey: InChIKey=LUZRJRNZXALNLM-JGRZULCMSA-N
(3). Smiles: N12[C@@]([C@H]3N(CCC3)C([C@@H]1Cc1ccccc1)=O)(O[C@](NC([C@@H]1C[C@@H]3c4c5c(c[nH]c5ccc4)C[C@H]3[N@@](C1)C)=O)(C)C2=O)O
4. Toxicity of Dihydroergotamine
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| cat | LD50 | subcutaneous | 68mg/kg (68mg/kg) | Schweizerische Medizinische Wochenschrift. Vol. 76, Pg. 1254, 1946. | |
| mouse | LD50 | intravenous | 118mg/kg (118mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 105, Pg. 317, 1956. | |
| mouse | LD50 | oral | > 8gm/kg (8000mg/kg) | French Medicament Patent Document. Vol. #2292M, | |
| mouse | LD50 | subcutaneous | 80mg/kg (80mg/kg) | Russian Pharmacology and Toxicology Vol. 31, Pg. 53, 1968. | |
| rabbit | LD50 | intravenous | 25mg/kg (25mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 105, Pg. 317, 1956. | |
| rabbit | LD50 | oral | > 8gm/kg (8000mg/kg) | French Medicament Patent Document. Vol. #2292M, |
5. Safety Information of Dihydroergotamine
Poison by intravenous and subcutaneous routes. When heated to decomposition it emits toxic fumes of NOx.