CAS No.6859-66-1,Magnoline Suppliers

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Basic Information

Molecular Structure:
CAS No.:	6859-66-1
Name:	Magnoline

Formula:	C₃₆H₄₀N₂O₆
Molecular Weight:	596.723
Synonyms:	7-Isoquinolinol,1,2,3,4-tetrahydro-1-[[4-[2-hydroxy-5-[(1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl)methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-,[S-(R,S)]-;Magnoline (6CI,7CI,8CI);Grisabutine;7-Isoquinolinol,1,2,3,4-tetrahydro-1-[[4-[2-hydroxy-5-[[(1S)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-,(1R)-;Magnoshinin;1,2,3,4-Tetrahydro-1-[[4-[2-hydroxy-5-[(1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl)methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7-isoquinolinol;
Density:	1.254 g/cm³
Melting Point:	178-179°
Boiling Point:	738.3 ºC at 760 mmHg
Flash Point:	400.3 ºC
PSA:	94.86000
LogP:	6.03210

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Specification

The Magnoline, with the CAS registry number 6859-66-1, is also known as Grisabutine. This chemical's molecular formula is C₃₆H₄₀N₂O₆ and formula weight is 596.7126. What's more, its IUPAC name is 1-[[4-[2-hydroxy-5-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol.

Physical properties of Magnoline are: (1)ACD/LogP: 5.07; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 8; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 11; (6)Polar Surface Area: 61.86 Å²; (7)Index of Refraction: 1.637; (8)Molar Refractivity: 170.92 cm³; (9)Molar Volume: 475.6 cm³; (10)Surface Tension: 54.3 dyne/cm; (11)Density: 1.254 g/cm³; (12)Flash Point: 400.3 °C; (13)Enthalpy of Vaporization: 111.51 kJ/mol; (14)Boiling Point: 738.3 °C at 760 mmHg; (15)Vapour Pressure: 1.54E-22 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC
(2)InChI: InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3
(3)InChIKey: FDABVSXGAMFQQH-UHFFFAOYSA-N