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532-24-1 molecular structure
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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 and InChIs

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

Cite this record

CBID:67457 http://www.chembase.cn/molecule-67457.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
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

CALCULATED PROPERTIES

JChem
Acid pKa 18.021843  H Acceptors
H Donor LogD (pH = 5.5) -2.4376218 
LogD (pH = 7.4) -0.79235464  Log P 0.6984644 
Molar Refractivity 39.3449 cm3 Polarizability 15.604945 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
40 - 44°C expand Show data source
40-43°C expand Show data source
40-44°C expand Show data source
Boiling Point
218°C expand Show data source
227°C expand Show data source
Flash Point
90°C expand Show data source
90°C(194°F) expand Show data source
Hydrophobicity(logP)
0.418 expand Show data source
Storage Condition
2-8°C expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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Risk Statements
22-36/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319 expand Show data source
GHS Precautionary statements
P280-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals TRC TRC
MP Biomedicals - 05219663 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02157145 external link
Purity: 98%
Toronto Research Chemicals - T892680 external link
Tropinone is an oxidative product of Tropane, used to synthesize Morphine and Tropane alkaloids.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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