7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane

• ChemBase ID: 104629
• Molecular Formular: C15H26N2
• Molecular Mass: 234.38034
• Monoisotopic Mass: 234.20959884
• SMILES: C1CCN2CC3CC(CN4CCCCC34)C2C1
• Canonical SMILES: C1CCC2N(C1)CC1CC2CN2C1CCCC2
• InChI: InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2
• InChIKey: SLRCCWJSBJZJBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane
• IUPAC Traditional name: genisteine-alkaloid
• Synonyms: Lupinidine; (-)-SPARTEINE

Database IDs

• CAS Number: 90-39-1
• EC Number: 201-988-8
• PubChem SID: 162093317
• PubChem CID: 3966

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.3671618
• LogD (pH = 7.4): -0.38936847
• Log P: 2.0278275
• Molar Refractivity: 71.823 cm^3
• Polarizability: 28.518066 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.02 g/ml

Safety Information

• Storage Condition: 2-8°C
• RTECS: WG5950000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 02156644

Free Base
1 ml = approx. 1.02 g