Ergoline,8-[(methylthio)methyl]-6-propyl-, (8b)- (66104-22-1)

The Pergolide, with the CAS registry number 66104-22-1, is also known as Ergoline, 8-((methylthio)methyl)-6-propyl-, (8β)- and 8beta-[(Methylthio)methyl]-6-propylergoline. This chemical's molecular formula is C₁₉H₂₆N₂S and formula weight is 314.49. What's more, its systematic name is called (8β)-8-[(Methylsulfanyl)methyl]-6-propylergoline. This chemical's classification codes are Dopamine Agents; Dopamine agonists; Neurotransmitter Agents.

Physical properties about this chemical are: (1)ACD/LogP: 4.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.42; (4)ACD/LogD (pH 7.4): 2.17; (5)ACD/BCF (pH 5.5): 1.29; (6)ACD/BCF (pH 7.4): 7.23; (7)ACD/KOC (pH 5.5): 5.59; (8)ACD/KOC (pH 7.4): 31.31; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 33.47 Å²; (13)Index of Refraction: 1.613; (14)Molar Refractivity: 97.44 cm³; (15)Molar Volume: 279.6 cm³; (16)Surface Tension: 44.5 dyne/cm; (17)Density: 1.124 g/cm³; (18)Flash Point: 250.9 °C; (19)Melting Point: 207.5 °C; (20)Enthalpy of Vaporization: 75.8 kJ/mol; (21)Boiling Point: 491.3 °C at 760 mmHg; (22)Vapour Pressure: 8.5E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: S(C)C[C@@H]2C[C@@H]3c4cccc1c4c(cn1)C[C@H]3N(C2)CCC
(2)InChI: InChI=1/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1
(3)InChIKey: YEHCICAEULNIGD-MZMPZRCHBJ