Name: Mebolazine
SKU: 3625-07-8

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Basic Information

Molecular Structure:
CAS No.:	3625-07-8
Name:	Mebolazine

Formula:	C₄₂H₆₈N₂O₂
Molecular Weight:	633.014
Synonyms:	Mebulazina [INN-Spanish];Androstan-3-one,17-hydroxy-2,17-dimethyl-,[(2R,5R,17a)-17-hydroxy-2,17-dimethylandrostan- 3-ylidene]hydrazone,(2R,5R,17a)-;Mebolazine [INN];(3Z)-3-[(Z)-(17-hydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene)hydrazinylidene]-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol;Mebolazina [DCIT];Roxilon;Dimethazine;17beta-Hydroxy-2alpha,17-dimethyl-5alpha-androstan-3-one azine;
EINECS:	1533716-785-6
Density:	1.24 g/cm³
Boiling Point:	684.3 °C at 760 mmHg
Flash Point:	474.5 °C
PSA:	65.18000
LogP:	9.86280

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Specification

The Mebolazine is an organic compound with the formula C₄₂H₆₈N₂O₂. The IUPAC name of this chemical is (3Z)-3-[(Z)-(17-hydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene)hydrazinylidene]-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol. With the CAS registry number 3625-07-8, it is also named as 17β-Hydroxy-2α,17-dimethyl-5α-androstan-3-one azine.

Physical properties about Mebolazine are: (1)ACD/LogP: 10.02; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 8.03; (4)ACD/LogD (pH 7.4): 8.19; (5)ACD/BCF (pH 5.5): 245498.84; (6)ACD/BCF (pH 7.4): 354369.31; (7)ACD/KOC (pH 5.5): 67928.83; (8)ACD/KOC (pH 7.4): 98052.98; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 65.18 Å²; (13)Index of Refraction: 1.649; (14)Molar Refractivity: 185.25 cm³; (15)Molar Volume: 508.4 cm³; (16)Polarizability: 73.43×10^-24cm³; (17)Surface Tension: 45 dyne/cm; (18)Density: 1.24 g/cm³; (19)Flash Point: 474.5 °C; (20)Enthalpy of Vaporization: 114.79 kJ/mol; (21)Boiling Point: 684.3 °C at 760 mmHg; (22)Vapour Pressure: 1.11E-21 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: C[C@]8(O)CC[C@@H]7[C@]8(C)CC[C@H]6[C@H]7CC[C@H]5C\C(=N\N=C3\C[C@@H]4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](C)(O)CC[C@@H]12)[C@@]4(C)C[C@H]3C)[C@H](C)C[C@@]56C
(2)InChI: InChI=1/C42H68N2O2/c1-25-23-37(3)27(9-11-29-31(37)13-17-39(5)33(29)15-19-41(39,7)45)21-35(25)43-44-36-22-28-10-12-30-32(38(28,4)24-26(36)2)14-18-40(6)34(30)16-20-42(40,8)46/h25-34,45-46H,9-24H2,1-8H3/b43-35-,44-36-/t25-,26-,27+,28+,29-,30-,31+,32+,33+,34+,37+,38+,39+,40+,41+,42+/m1/s1
(3)InChIKey: POPWFGNRCCUJGU-QQZDHCPGBS
(4)Std. InChI: InChI=1S/C42H68N2O2/c1-25-23-37(3)27(9-11-29-31(37)13-17-39(5)33(29)15-19-41(39,7)45)21-35(25)43-44-36-22-28-10-12-30-32(38(28,4)24-26(36)2)14-18-40(6)34(30)16-20-42(40,8)46/h25-34,45-46H,9-24H2,1-8H3/b43-35-,44-36-/t25-,26-,27+,28+,29-,30-,31+,32+,33+,34+,37+,38+,39+,40+,41+,42+/m1/s1
(5)Std. InChIKey: POPWFGNRCCUJGU-QQZDHCPGSA-N