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548-42-5

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Basic Information
CAS No.: 548-42-5
Name: AGROCLAVINE
Article Data: 18
Molecular Structure:
Molecular Structure of 548-42-5 (AGROCLAVINE)
Formula: C16H18 N2
Molecular Weight: 238.332
Synonyms: Agroclavine(6CI); Indolo[4,3-fg]quinoline, ergoline deriv.; (-)-Agroclavine;8,9-Didehydro-6,8-dimethylergoline; Agroclavin; NSC 93132
Density: 1.161g/cm3
Melting Point: 198-208℃ (decomposition) (ethyl ether )
Boiling Point: 422.5°Cat760mmHg
Flash Point: 209.3°C
Safety: Poison by intraperitoneal route. Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
PSA: 19.03000
LogP: 3.00580
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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 Data With Reference

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 Profile

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

Specification

 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 .