1,2,3,4,5,6-Hexahydro-6,11-Dimethyl-3-(3-Methylbut-2-Enyl)-2,6-Methano-3-Benzazocin-8-Ol
[CAS# 55643-30-6]

Identification

• Name: 1,2,3,4,5,6-Hexahydro-6,11-Dimethyl-3-(3-Methylbut-2-Enyl)-2,6-Methano-3-Benzazocin-8-Ol
• Synonyms: 2,6-Methano-3-Benzazocin-8-Ol, 1,2,3,4,5,6-Hexahydro-6,11-Dimethyl-3-(3-Methyl-2-Butenyl)-, (2.Alpha.,6.Alpha.,11R*)-; L-Pentazocine; Pdsp2_000663
• Molecular Formula: C₁₉H₂₇NO
• Molecular Weight: 285.43
• CAS Registry Number: 55643-30-6
• EINECS: 259-735-2
• SMILES: C3=C2C1(C(C(N(CC=C(C)C)CC1)CC2=CC=C3O)C)C
• InChI: 1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3
• InChIKey: VOKSWYLNZZRQPF-UHFFFAOYSA-N

Properties

• Density: 1.037g/cm³ (Cal.)
• Boiling point: 403.499°C at 760 mmHg (Cal.)
• Flash point: 180.782°C (Cal.)

References

• (1): Daniel F. Veber, Stephen R. Johnson, Hung-Yuan Cheng, Brian R. Smith, Keith W. Ward, and Kenneth D. Kopple. Molecular Properties That Influence the Oral Bioavailability of Drug Candidates, J. Med. Chem. 2002, 45(12), 2615-2623