(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one

• ChemBase ID: 1643
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: CN1[C@H]2CC[C@@H]1CC(=O)C2
• Canonical SMILES: CN1[C@@H]2CC[C@H]1CC(=O)C2
• InChI: InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+
• InChIKey: QQXLDOJGLXJCSE-KNVOCYPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one
• IUPAC Traditional name: tropinone
• Synonyms: (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one; Tropinone; 8-Methyl-8-azabicyclo[3.2.1]octan-3-one; Tropinone; 3-Tropinone; 8-甲基-8-氮杂双环[3.2.1]辛烷-3-酮; 托品酮

Database IDs

• CAS Number: 532-24-1
• EC Number: 208-530-6
• MDL Number: MFCD00005549
• Beilstein Number: 2329
• PubChem SID: 24889908; 160965100; 46508221; 24900577
• PubChem CID: 446337
• CHEBI ID: 16656
• Chemspider ID: 393722
• DrugBank ID: DB01874
• Wikipedia Title: Tropinone

CALCULATED PROPERTIES

JChem

• 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

ALOGPS 2.1

• Log P: 0.44
• LOG S: 0.59
• Solubility (Water): 5.41e+02 g/l

PROPERTIES

Physical Property

• Apperance: brown crystalline; Brown solid
• Melting Point: 40-44 °C; 40-44 °C(lit.); 42.5°C
• Boiling Point: (decomposes); 113 °C/25 mmHg(lit.)
• Flash Point: 194 °F; 90 °C

Safety Information

• German water hazard class: 3
• Safety Statements: R
• NFPA704:
  

  1

  2

  0
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (NT); 99%
• Grade: purum
• Empirical Formula (Hill Notation): C8H13NO
• Classification: Genuine Natural Compounds

DETAILS

DrugBank - DB01874

• Drug Groups: experimental
• External Links: Wikipedia

Sigma Aldrich - T89605

Packaging
5, 10, 50 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. T89605.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.