3,11-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene dihydrochloride

• ChemBase ID: 241873
• Molecular Formular: C9H12Cl2N2
• Molecular Mass: 219.11098
• Monoisotopic Mass: 218.03775375
• SMILES: N1C2c3c(C1CC2)nccc3.Cl.Cl
• Canonical SMILES: c1ccc2c(n1)C1CCC2N1.Cl.Cl
• InChI: InChI=1S/C9H10N2.2ClH/c1-2-6-7-3-4-8(11-7)9(6)10-5-1;;/h1-2,5,7-8,11H,3-4H2;2*1H
• InChIKey: ZFLKKFPDZKBNAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,11-diazatricyclo[6.2.1.0^2,^7]undeca-2,4,6-triene dihydrochloride
• IUPAC Traditional name: 3,11-diazatricyclo[6.2.1.0^2,^7]undeca-2,4,6-triene dihydrochloride
• Synonyms: 3,11-diazatricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-triene dihydrochloride

Database IDs

• MDL Number: MFCD22565945
• PubChem SID: 164297783
• PubChem CID: 71756896

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4620217
• LogD (pH = 7.4): 0.2539044
• Log P: 0.8241422
• Molar Refractivity: 42.138 cm^3
• Polarizability: 16.862127 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.147

Product Information

• Purity: 95%