SIS3 (free base)
[CAS# 1009104-85-1]

Identification

• Name: SIS3 (free base)
• Synonyms: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one
• Molecular Formula: C₂₈H₂₇N₃O₃
• Molecular Weight: 453.53
• CAS Registry Number: 1009104-85-1
• SMILES: CN1C(=C(C2=C1N=CC=C2)C=CC(=O)N3CCC4=CC(=C(C=C4C3)OC)OC)C5=CC=CC=C5

Properties

• Solubility: 0.1563 mg/L (25 °C water)
• Density: 1.2±0.1 g/cm³, Calc.^*
• Index of Refraction: 1.628, Calc.^*
• Melting point: 272.89 °C
• Boiling Point: 629.08 °C, 721.8±60.0 °C (760 mmHg), Calc.^*
• Flash Point: 390.3±32.9 °C, Calc.^*

^* Calculated using Advanced Chemistry Development (ACD/Labs) Software.

Safety Data

• Hazard Symbols: GHS07 Warning
• Risk Statements: H302-H315-H319-H335
• Safety Statements: P261-P280-P301+P312-P302+P352-P305+P351+P338