Isofumigaclavine B
[CAS# 58800-20-7]

Identification

• Name: Isofumigaclavine B
• Synonyms: Ergolin-9-Ol, 6,8-Dimethyl-, (8Beta,9Alpha)-; Isofumigaclavine B
• Molecular Formula: C₁₆H₂₀N₂O
• Molecular Weight: 256.35
• CAS Registry Number: 58800-20-7
• SMILES: [C@@H]34C1=CC=CC2=C1C(=C[NH]2)C[C@H]3N(C[C@@H]([C@H]4O)C)C
• InChI: 1S/C16H20N2O/c1-9-8-18(2)13-6-10-7-17-12-5-3-4-11(14(10)12)15(13)16(9)19/h3-5,7,9,13,15-17,19H,6,8H2,1-2H3/t9-,13+,15+,16+/m0/s1
• InChIKey: JUXRVSRUBIFVKE-CZLJMHDISA-N

Properties

• Density: 1.215g/cm³ (Cal.)
• Boiling point: 481.185°C at 760 mmHg (Cal.)
• Flash point: 244.812°C (Cal.)