5-methyl-4,6,13-triazatricyclo[8.2.1.0^{3,8}]trideca-3(8),4,6-trien-7-ol dihydrochloride

• ChemBase ID: 62555
• Molecular Formular: C11H17Cl2N3O
• Molecular Mass: 278.17818
• Monoisotopic Mass: 277.07486754
• SMILES: c12c(nc(nc1O)C)CC1NC(C2)CC1.Cl.Cl
• Canonical SMILES: Cc1nc2CC3CCC(Cc2c(n1)O)N3.Cl.Cl
• InChI: InChI=1S/C11H15N3O.2ClH/c1-6-12-10-5-8-3-2-7(14-8)4-9(10)11(15)13-6;;/h7-8,14H,2-5H2,1H3,(H,12,13,15);2*1H
• InChIKey: BTMFBNCQATYPBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4,6,13-triazatricyclo[8.2.1.0^{3,8}]trideca-3(8),4,6-trien-7-ol dihydrochloride
• IUPAC Traditional name: 5-methyl-4,6,13-triazatricyclo[8.2.1.0^{3,8}]trideca-3(8),4,6-trien-7-ol dihydrochloride
• Synonyms: 5-Methyl-4,6,13-triaza-tricyclo[8.2.1.0*3,8*]trideca-3,5,7-trien-7-ol dihydrochloride

Database IDs

• MDL Number: MFCD16621938
• PubChem SID: 162028294
• PubChem CID: 71298758

CALCULATED PROPERTIES

• Acid pKa: 13.752777
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0405223
• LogD (pH = 7.4): -1.3149644
• Log P: 1.3039448
• Molar Refractivity: 57.2573 cm^3
• Polarizability: 21.878445 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false