509-60-4

The CAS register number of Morphinan-3,6-diol,4,5-epoxy-17-methyl-, (5a,6a)- is 509-60-4. It also can be called as 6a-Hydromorphol and the systematic name about this chemical is (5alpha,6alpha)-17-methyl-4,5-epoxymorphinan-3,6-diol. The molecular formula about this chemical is C₁₇H₂₁NO₃ and the molecular weight is 287.35.

Physical properties about Morphinan-3,6-diol,4,5-epoxy-17-methyl-, (5a,6a)- are: (1)ACD/LogP: 0.62; (2)ACD/LogD (pH 5.5): -2.05; (3)ACD/LogD (pH 7.4): -0.4; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 4.93; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 30.93 Å²; (12)Index of Refraction: 1.69; (13)Molar Refractivity: 78.11 cm³; (14)Molar Volume: 204.3 cm³; (15)Polarizability: 30.96x10^-24cm³; (16)Surface Tension: 69.4 dyne/cm; (17)Density: 1.4 g/cm³; (18)Flash Point: 241.3 °C; (19)Enthalpy of Vaporization: 77.83 kJ/mol; (20)Boiling Point: 475.4 °C at 760 mmHg; (21)Vapour Pressure: 7.65E-10 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O[C@@H]4[C@@H]5Oc1c2c(ccc1O)C[C@H]3N(CC[C@]25[C@H]3CC4)C
(2)InChI: InChI=1/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
(3)InChIKey: IJVCSMSMFSCRME-KBQPJGBKBC
(4)Std. InChI: InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
(5)Std. InChIKey: IJVCSMSMFSCRME-KBQPJGBKSA-N

The toxicity data are as follows: