(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene

• ChemBase ID: 141153
• Molecular Formular: C15H24N2
• Molecular Mass: 232.36446
• Monoisotopic Mass: 232.19394878
• SMILES: C1CCN2C[C@H]3C[C@@H]([C@H]2C1)C=C1[C@H]3NCCC1
• Canonical SMILES: C1CC[C@H]2N(C1)C[C@H]1C[C@@H]2C=C2[C@H]1NCCC2
• InChI: InChI=1S/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2/t12-,13+,14+,15+/m0/s1
• InChIKey: SKOLRLSBMUGVOY-GBJTYRQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene
• IUPAC Traditional name: (1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene
• Synonyms: Aloperine; 苦豆碱

Database IDs

• CAS Number: 56293-29-9
• MDL Number: MFCD00468086
• PubChem SID: 162235388
• PubChem CID: 162147

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5192847
• LogD (pH = 7.4): -1.1672416
• Log P: 1.6503769
• Molar Refractivity: 71.8011 cm^3
• Polarizability: 28.28272 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-72 °C
• Optical Rotation: [α]22/D +70°, c = 1 in chloroform

Safety Information

• RTECS: RM2979500
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C15H24N2