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Dihydroergotamine
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Name

Dihydroergotamine

 EINECS 208-123-3
CAS No. 511-12-6 Density 1.45g/cm3
PSA 118.21000 LogP 2.28570
Solubility N/A Melting Point 239°
Formula C33H37 N5 O5 Boiling Point 899.5°Cat760mmHg
Molecular Weight 583.687 Flash Point 497.8°C
Transport Information N/A Appearance N/A
Safety Poison by intravenous and subcutaneous routes. When heated to decomposition it emits toxic fumes of NOx. Risk Codes N/A
Molecular Structure Molecular Structure of 511-12-6 (Dihydroergotamine) Hazard Symbols N/A
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)-;

 

Dihydroergotamine 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.