Product Name

  • Name

    AGROCLAVINE

  • EINECS
  • CAS No. 548-42-5
  • Article Data18
  • CAS DataBase
  • Density 1.161g/cm3
  • Solubility
  • Melting Point 198-208℃ (decomposition) (ethyl ether )
  • Formula C16H18 N2
  • Boiling Point 422.5°Cat760mmHg
  • Molecular Weight 238.332
  • 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 Molecular Structure of 548-42-5 (AGROCLAVINE)
  • Hazard Symbols
  • Synonyms Agroclavine(6CI); Indolo[4,3-fg]quinoline, ergoline deriv.; (-)-Agroclavine;8,9-Didehydro-6,8-dimethylergoline; Agroclavin; NSC 93132
  • PSA 19.03000
  • LogP 3.00580

Agroclavine Chemical Properties

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

Agroclavine 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.

Agroclavine Safety Profile

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

Agroclavine 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 .

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