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| CAS No.: | 564-36-3 |
|---|---|
| Name: | ERGOCORNINE |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C31H39 N5 O5 |
| Molecular Weight: | 561.681 |
| Synonyms: | Ergocornine(6CI,7CI,8CI); 8H-Oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine, ergotaman-3',6',18-trionederiv.; Indolo[4,3-fg]quinoline, ergotaman-3',6',18-trione deriv.; Ergocornin;NSC 407316 |
| Density: | 1.4g/cm3 |
| Melting Point: | 182-184℃ (decomposition) (methanol ) |
| Boiling Point: | 858.3°Cat760mmHg |
| Flash Point: | 472.9°C |
| Safety: | Poison by intravenous route. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx. |
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Chemistry
Molecule structure of Ergocornine (CAS NO.564-36-3) :
Molecular Weight: 561.67186 g/mol
Molecular Formula: C31H39N5O5
Density: 1.4 g/cm3
Boiling Point: 858.3 °C at 760 mmHg
Flash Point: 472.9 °C
Index of Refraction: 1.689
Molar Refractivity: 153 cm3
Molar Volume: 400.7 cm3
Polarizability: 60.65*10-24 cm3
Surface Tension: 71.8 dyne/cm
Enthalpy of Vaporization: 130.69 kJ/mol
Vapour Pressure: 2.18E-31 mmHg at 25 °C
Solubility: 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: 0.4 mg/mL
XLogP3-AA: 2.4
H-Bond Donor: 3
H-Bond Acceptor: 6
Rotatable Bond Count: 4
Tautomer Count: 2
Exact Mass: 561.295119
MonoIsotopic Mass: 561.295119
Topological Polar Surface Area: 118
Heavy Atom Count: 41
Complexity :1170
Defined Atom StereoCenter Count: 6
Isomeric SMILES: CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN(
[C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
InChI: InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1
InChIKey: UJYGDMFEEDNVBF-OGGGUQDZSA-N
EINECS: 209-272-7
Toxicity Data With Reference
| 1. | ivn-rbt LDLo:1170 µg/kg | 85IXA4 Structure et Activite Pharmacodyanmique des Medicaments du Systeme Nerveux Vegetatif Bovet, D., andF. Bovet-Nitti,New York, NY.: S. Karger,1948,304. |
Safety Profile
Poison by intravenous route. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx.
RIDADR: UN 1544 6.1/PG 3
WGK Germany: 3
RTECS: KE7630000
HazardClass: 6.1(b)
PackingGroup: III
Specification
Ergocornine (CAS NO.564-36-3) is also called 12'-Hydroxy-2',5'-alpha-bis(1-methylethyl)ergotaman-3',6',18-trione ; 4-25-00-00963 (Beilstein Handbook Reference) ; BRN 0078784 ; Ergocornin ; NSC 407316 ; Ergotaman-3',6',18-trione, 12'-hydroxy-2',5'-bis(1-methylethyl)-, (5'-alpha)- . Ergocornine (CAS NO.564-36-3) is white solid. Ergocornine is an ergopeptine and one of the ergot alkaloids.