8-methyl-8-azabicyclo[3.2.1]octan-3-one

• ChemBase ID: 67457
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: CN1C2CC(=O)CC1CC2
• Canonical SMILES: CN1C2CCC1CC(=O)C2
• InChI: InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3
• InChIKey: QQXLDOJGLXJCSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-8-azabicyclo[3.2.1]octan-3-one
• IUPAC Traditional name: 8-methyl-8-azabicyclo[3.2.1]octan-3-one; tropanone; tropinone
• Synonyms: Tropinone; TROPIONONE; 8-Methyl-8-azabicyclo[3.2.1]octan-3-one; 1αH,5αH-Tropan-3-one; Tropanone; 3-Tropanone; 3-Tropinone; N-Methyl-8-azabicyclo[3.2.1]octan-3-one; NSC 118012; Tropanon; Tropinon; Tropinone; 8-Methyl-8-azabicyclo[3.2.1]octan-3-one; 8-Methyl-8-azabicyclo[2.2.1]octan-3-one; Tropinone; 托品酮

Database IDs

• CAS Number: 532-24-1; 423165-07-5
• EC Number: 208-530-6
• MDL Number: MFCD00005549
• Beilstein Number: 2329
• PubChem SID: 162033192
• PubChem CID: 79038

CALCULATED PROPERTIES

• Acid pKa: 18.021843
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.4376218
• LogD (pH = 7.4): -0.79235464
• Log P: 0.6984644
• Molar Refractivity: 39.3449 cm^3
• Polarizability: 15.604945 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 44°C; 40-43°C; 40-44°C
• Boiling Point: 218°C; 227°C
• Flash Point: 90°C; 90°C(194°F)
• Hydrophobicity(logP): 0.418

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 95+%; 98%; 99%

DETAILS

MP Biomedicals - 05219663

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02157145

Purity: 98%

Toronto Research Chemicals - T892680

Tropinone is an oxidative product of Tropane, used to synthesize Morphine and Tropane alkaloids.

REFERENCES

• Schmitt, K., et al.: J. Neurochem., 115, 296 (2010)
• Kok, G., et al.: Bioorg. Med. Chem. Lett., 20, 4499 (2010)
• Gohil, V., et al.: Nat. Biotechnol., 28, 249 (2010)