2-(6,7-Dimethoxy-3,3-dimethyl-3,4-dihydro-isoquinolin-1-ylmethylsulfanyl)-benzoic acid
[CAS# 332358-89-1]

Identification

• Name: 2-(6,7-Dimethoxy-3,3-dimethyl-3,4-dihydro-isoquinolin-1-ylmethylsulfanyl)-benzoic acid
• Molecular Formula: C₂₁H₂₂NO₄S
• Molecular Weight: 384.47
• CAS Registry Number: 332358-89-1
• SMILES: C1=C(OC)C(=CC2=C1C(=NC(C2)(C)C)CSC3=C(C([O-])=O)C=CC=C3)OC
• InChI: 1S/C21H23NO4S/c1-21(2)11-13-9-17(25-3)18(26-4)10-15(13)16(22-21)12-27-19-8-6-5-7-14(19)20(23)24/h5-10H,11-12H2,1-4H3,(H,23,24)/p-1
• InChIKey: ACPLMNUIXAQIPP-UHFFFAOYSA-M

Properties

• Boiling point: 528.99°C at 760 mmHg (Cal.)
• Flash point: 273.724°C (Cal.)