(+)-6-Methylergoline-8β-acetonitrile

Molecule structure of D-6-Methyl-8-cyanomethylergoline (CAS NO.18051-18-8):

Molecular Weight: 265.35286 g/mol
Molecular Formula: C₁₇H₁₉N₃ 
Density: 1.179 g/cm³ 
Boiling Point: 500.9 °C at 760 mmHg 
Flash Point: 256.7 °C
Index of Refraction: 1.63
Molar Refractivity: 80.1 cm³
Molar Volume: 224.9 cm³
Polarizability: 31.75×10^-24 cm³
Surface Tension: 50.3 dyne/cm 
Enthalpy of Vaporization: 76.96 kJ/mol
Vapour Pressure: 3.64E-10 mmHg at 25 °C 
XLogP3-AA: 2.3
H-Bond Donor: 1
H-Bond Acceptor: 2
Rotatable Bond Count: 1
Exact Mass: 265.157898
MonoIsotopic Mass: 265.157898
Topological Polar Surface Area: 42.8
Heavy Atom Count: 20
Complexity: 425
Defined Atom StereoCenter Count: 2
Undefined Atom StereoCenter Count: 1 
Canonical SMILES: CN1CC(CC2C1CC3=CNC4=CC=CC2=C34)CC#N
Isomeric SMILES: CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CC#N
InChI: InChI=1S/C17H19N3/c1-20-10-11(5-6-18)7-14-13-3-2-4-15-17(13)12(9-19-15)8-16(14)20/h2-4,9,11,14,16,19H,5,7-8,10H2,1H3/t11-,14?,16-/m1/s1
InChIKey: LBMFWYCMCHRLBU-YTXUZFAGSA-N
Classification Code of D-6-Methyl-8-cyanomethylergoline (CAS NO.18051-18-8): Drug / Therapeutic Agent; Reproductive Effect

Cyanide and its compounds are on the Community Right-To-Know List.

Experimental reproductive effects. When heated to decomposition it emits toxic fumes of CN⁻ and NO_x. See also NITRILES.

 D-6-Methyl-8-cyanomethylergoline (CAS NO.18051-18-8) is also named as CM 29-712 ; 6-Methyl-8-cyanomethylergoline, D- ; 6-Methyl-8-cyanomethylergoline, d- ; 6-Methylergoline-8-beta-acetonitrile ; 6605 VUFB ;
D-6-Methylergoline-8-acetonitrile ; Ergoline-8-acetonitrile, 6-methyl-, D- ; LY 79344 ; 6-Methyl-8 alpha-1-cyanomethylergoline ; Ergoline-8-beta-acetonitrile, 6-methyl- .