3-(Benzoyloxy)-8-Methyl-8-Azabicyclo[3.2.1]Octane-2-Carboxylic Acid
[CAS# 60737-54-4]

Identification

• Name: 3-(Benzoyloxy)-8-Methyl-8-Azabicyclo[3.2.1]Octane-2-Carboxylic Acid
• Synonyms: (2S,3S)-3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid; 1αH,5αH-Tropane-2β-carboxylic acid, 3β-hydroxy-, benzoate (ester)
• Molecular Formula: C₁₆H₁₉NO₄
• Molecular Weight: 289.33
• CAS Registry Number: 60737-54-4
• EINECS: 262-397-9
• SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O
• InChI: 1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)
• InChIKey: GVGYEFKIHJTNQZ-UHFFFAOYSA-N

Properties

• Density: 1.3±0.1g/cm³ (Cal.)
• Boiling point: 442.4±45.0°C at 760 mmHg (Cal.)
• Flash point: 221.4±28.7°C (Cal.)

References

• (1): William Bains, Antranig Basman and Cat White. hERG binding specificity and binding site structure: evidence from a fragment-based evolutionary computing SAR study, Progress in Biophysics and Molecular Biology 2004, 86 (2), 205-233