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