(1R,8S)-2,5-diazatricyclo[6.2.1.02,7]undecane dihydrochloride

• ChemBase ID: 255749
• Molecular Formular: C9H18Cl2N2
• Molecular Mass: 225.15862
• Monoisotopic Mass: 224.08470395
• SMILES: N12C([C@@H]3C[C@H]1CC3)CNCC2.Cl.Cl
• Canonical SMILES: C1NCC2N(C1)[C@@H]1CC[C@H]2C1.Cl.Cl
• InChI: InChI=1S/C9H16N2.2ClH/c1-2-8-5-7(1)9-6-10-3-4-11(8)9;;/h7-10H,1-6H2;2*1H
• InChIKey: SLFKOEQRYPOZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,8S)-2,5-diazatricyclo[6.2.1.0^2,^7]undecane dihydrochloride
• IUPAC Traditional name: (1R,8S)-2,5-diazatricyclo[6.2.1.0^2,^7]undecane dihydrochloride
• Synonyms: (1R,8S)-2,5-diazatricyclo[6.2.1.0~2,7~]undecane dihydrochloride

Database IDs

• MDL Number: MFCD09971677
• PubChem SID: 164311659
• PubChem CID: 43810598

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3647208
• LogD (pH = 7.4): -2.6425154
• Log P: 0.5155813
• Molar Refractivity: 44.9659 cm^3
• Polarizability: 18.181505 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.702

Product Information

• Purity: 95%