(1R,3r,6s,8S)-4-azatricyclo[4.3.1.13,8]undecan-5-one

• ChemBase ID: 147934
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: C1[C@@H]2C[C@@H]3C[C@@H]1C[C@H](C2)NC3=O
• Canonical SMILES: O=C1N[C@@H]2C[C@H]3C[C@H]1C[C@H](C2)C3
• InChI: InChI=1S/C10H15NO/c12-10-8-2-6-1-7(3-8)5-9(4-6)11-10/h6-9H,1-5H2,(H,11,12)/t6-,7+,8-,9+
• InChIKey: OKDJIRNQPPBDKJ-SPJNRGJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3r,6s,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-5-one
• IUPAC Traditional name: (1R,3r,6s,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-5-one
• Synonyms: 4-Azatricyclo[4.3.1.13,8]undecan-5-one; 4-氮杂三环[4.3.1.13,8]十一烷-5-酮

Database IDs

• CAS Number: 22607-75-6
• MDL Number: MFCD00154765
• PubChem SID: 162242115; 24865173
• PubChem CID: 702998

CALCULATED PROPERTIES

• Acid pKa: 14.631936
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9936266
• LogD (pH = 7.4): 0.9936294
• Log P: 0.99362946
• Molar Refractivity: 45.869 cm^3
• Polarizability: 18.17104 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 316-318 °C(lit.)

Safety Information

• RTECS: CM0732000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H15NO

DETAILS

Sigma Aldrich - 403164

Packaging
1 g in glass bottle