Agroclavine: 0 Products found
Name
Agroclavine
EINECS
CAS No.
548-42-5
Density
1.161g/cm3
Solubility
Melting Point
198-208℃ (decomposition) (ethyl ether )
Formula
C16H18 N2
Boiling Point
422.5°Cat760mmHg
Molecular Weight
238.36
Flash Point
209.3°C
Transport Information
Appearance
Safety
Poison by intraperitoneal route. Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms
Agroclavine(6CI); Indolo[4,3-fg]quinoline, ergoline deriv.; (-)-Agroclavine;8,9-Didehydro-6,8-dimethylergoline; Agroclavin; NSC 93132

History

Formaldehyde was first reported by the Russian chemist Aleksandr Butlerov (1828-1886), but it was conclusively identified by August Wilhelm von Hofmann.

Chemistry

Molecular Formula: C16H18N2
Molar mass of Agroclavine (548-42-5): 238.3275 g/mol
EINECS: 208-947-3
Density: 1.161 g/cm3
Flash Point: 209.3 °C
Index of Refraction: 1.653
Boiling Point: 422.5 °C at 760 mmHg
Vapour Pressure: 2.4E-07 mmHg at 25°C
Structure of Agroclavine (548-42-5):
 
XLogP3-AA: 2.6
H-Bond Donor: 1
H-Bond Acceptor: 1
SMILES: c2c3c1c(cccc1n2)[C@H]4\C=C(/CN([C@@H]4C3)C)C 
InChI: InChI=1/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15-/m1/s1 
InChIKey: XJOOMMHNYOJWCZ-UKRRQHHQBY 
Std. InChI: InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15-/m1/s1 
Std. InChIKey: XJOOMMHNYOJWCZ-UKRRQHHQSA-N

Toxicity

1.    

mmo-sat 2 µmol/plate

    CNREA8    Cancer Research. 47 (1987),1811.
2.    

ipr-mus LD50:25 mg/kg

    ARZNAD    Arzneimittel-Forschung. Drug Research. 35 (1985),1760.
3.    

ivn-mus LD50:25,500 µg/kg

    NYKZAU    Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. 58 (1962),386.

Safety

Poison by intraperitoneal route. Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.

Others

 Agroclavine (548-42-5) also can be called 6,8-Dimethyl-8,9-didehydroergoline ; Ergoline, 8,9-didehydro-6,8-dimethyl- ; Indolo(4,3-fg)quinoline, 4,6,6a,7,8,10a-hexahydro-7,9-dimethyl- and Agroclavine-1 .