20594-83-6

The Nalbuphine, with the CAS registry number 20594-83-6, is also known as N-Cyclobutylmethyl-4,5alpha-epoxy-3,6alpha,14-morphinantriol.It belongs to the product medicines and drugs .This chemical's molecular formula is C₂₁H₂₇NO₄ and molecular weight is 357.44. Its EINECS number is 243-901-6. What's more, Its systematic name is (6α)-17-(Cyclobutylmethyl)-4,5-epoxymorphinan-3,6,14-triol. The Nalbuphine is a narcotic used as a pain medication. It appears to be an agonist at kappa opioid receptors and an antagonist or partial agonist at mu opioid receptors.

Physical properties about Nalbuphine are: (1)ACD/LogP: 1.215; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.83; (4)ACD/LogD (pH 7.4): 0.81; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.93; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 42.56; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.702; (13)Molar Refractivity: 96.139 cm³; (14)Molar Volume: 248.094 cm³; (15)Surface Tension: 76.6129989624023 dyne/cm; (16)Density: 1.441 g/cm³; (17)Flash Point: 296.48 °C; (18)Enthalpy of Vaporization: 89.508 kJ/mol; (19)Boiling Point: 566.618 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:O[C@@H]4C5Oc1c2c(ccc1O)C[C@H]3N(CC[C@]25[C@@]3(O)CC4)CC6CCC6;
(2)Std. InChI:InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19?,20-,21+/m0/s1;
(3)Std. InChIKey:NETZHAKZCGBWSS-XDWDPSITSA-N;