(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-one

• ChemBase ID: 157890
• Molecular Formular: C9H15NO
• Molecular Mass: 153.2215
• Monoisotopic Mass: 153.11536411
• SMILES: CN1[C@@H]2CCC[C@H]1CC(=O)C2
• Canonical SMILES: O=C1C[C@@H]2CCC[C@H](C1)N2C
• InChI: InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3/t7-,8+
• InChIKey: RHWSKVCZXBAWLZ-OCAPTIKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-one
• IUPAC Traditional name: (1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-one
• Synonyms: 9-Methyl-9-azabicyclo[3.3.1]nonan-3-one; Pseudopelletierine; 9-甲基-9-氮杂双环[3.3.1]壬-3-酮; 伪石榴皮碱

Database IDs

• CAS Number: 552-70-5
• EC Number: 209-021-1
• MDL Number: MFCD00078161
• Beilstein Number: 1525218
• PubChem SID: 24846290; 162252026
• PubChem CID: 6602484

CALCULATED PROPERTIES

• Acid pKa: 18.05042
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8504493
• LogD (pH = 7.4): 0.78776944
• Log P: 1.143033
• Molar Refractivity: 43.9459 cm^3
• Polarizability: 17.446566 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: CL5593500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC)
• Empirical Formula (Hill Notation): C9H15NO