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113-15-5

113-15-5 Structure

113-15-5 Structure
IdentificationBack Directory
[Name]

ergotamine
[CAS]

113-15-5
[Synonyms]

ergotamin
NSC 95090
ergotamine
Ergotamine (8CI)
12'-Hydroxy-2'-methyl-5'α-benzylergotaman-3',6',18-trione
12’-hydroxy-2’-methyl-5’alpha-(phenylmethyl)ergotaman-3’,6’,18-trione
18-trione,12’-hydroxy-2’-methyl-5’-(phenylmethyl)-6(5’alpha)-ergotaman-3
6’,18-trione,12’-hydroxy-2’-methyl-5’-(phenylmethyl)-ergotaman-3(5’-alph
(5'alpha)-12'-Hydroxy-2'-methyl-5'-(phenylmethyl)ergotaman-3',6',18-trione
Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'α)-
[EINECS(EC#)]

204-023-9
[Molecular Formula]

C33H35N5O5
[MOL File]

113-15-5.mol
[Molecular Weight]

581.662
Chemical PropertiesBack Directory
[Melting point ]

241-249℃
[mp ]

241-249℃
[Boiling point ]

651.33°C (rough estimate)
[alpha ]

D20 -160° (chloroform)
[density ]

1.0998 (rough estimate)
[refractive index ]

1.7500 (estimate)
[pka]

pKa 6.40±0.09(H2O t=24.0) (Uncertain)
[CAS DataBase Reference]

113-15-5
Hazard InformationBack Directory
[Uses]

Analgesic (specific in migraine).
[Definition]

ChEBI: A peptide ergot alkaloid that is dihydroergotamine in which a double bond replaces the single bond between positions 9 and 10.
[Brand name]

Ergomar (Harvest);Ergostat (Parke-Davis); Wigrettes (Organon).
[Purification Methods]

Crystallise it from *benzene, then dry it by prolonged heating in high vacuum. It is very hygroscopic. [Beilstein 25 III/IV 964.]
Safety DataBack Directory
[RIDADR ]

1544
[HazardClass ]

6.1(b)
[PackingGroup ]

III
[Toxicity]

LD50 in mice, rats, rabbits (mg/kg): 62, 80, 3 i.v.; in cats: 11 s.c. (Rothlin)
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