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Grisabutine
[CAS# 6859-66-1]

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Identification
Name Grisabutine
Synonyms 1-[4-Hydroxy-3-[4-[(7-Hydroxy-6-Methoxy-2-Methyl-3,4-Dihydro-1H-Isoquinolin-1-Yl)Methyl]Phenoxy]Benzyl]-6-Methoxy-2-Methyl-3,4-Dihydro-1H-Isoquinolin-7-Ol; Aids132519; Grisabutine
Molecular Structure CAS#: 6859-66-1, Grisabutine
Molecular Formula C36H40N2O6
Molecular Weight 596.72
CAS Registry Number 6859-66-1
SMILES C1=C(O)C(=CC6=C1C(CC2=CC=C(C(=C2)OC5=CC=C(CC4C3=C(C=C(OC)C(=C3)O)CCN4C)C=C5)O)N(CC6)C)OC
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
InChIKey FDABVSXGAMFQQH-UHFFFAOYSA-N
Properties
Density 1.254g/cm3 (Cal.)
Boiling point 738.311°C at 760 mmHg (Cal.)
Flash point 400.316°C (Cal.)
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