5-methyl-2,6,7,12-tetraazatricyclo[7.5.0.0^{3,7}]tetradeca-1,3,5,8-tetraen-8-ol hydrochloride

• ChemBase ID: 38250
• Molecular Formular: C11H15ClN4O
• Molecular Mass: 254.716
• Monoisotopic Mass: 254.0934388
• SMILES: n12c(nc3c(c1O)CCNCC3)cc(n2)C.Cl
• Canonical SMILES: Cc1nn2c(c1)nc1c(c2O)CCNCC1.Cl
• InChI: InChI=1S/C11H14N4O.ClH/c1-7-6-10-13-9-3-5-12-4-2-8(9)11(16)15(10)14-7;/h6,12,16H,2-5H2,1H3;1H
• InChIKey: IRBFUDANCAXSCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2,6,7,12-tetraazatricyclo[7.5.0.0^{3,7}]tetradeca-1,3,5,8-tetraen-8-ol hydrochloride
• IUPAC Traditional name: 5-methyl-2,6,7,12-tetraazatricyclo[7.5.0.0^{3,7}]tetradeca-1,3,5,8-tetraen-8-ol hydrochloride
• Synonyms: 2-Methyl-6,7,8,9-tetrahydro-5H-1,4,7,10a-tetraaza-cyclohepta[f]inden-10-ol hydrochloride

Database IDs

• MDL Number: MFCD12028519
• PubChem SID: 161001557
• PubChem CID: 46737124

CALCULATED PROPERTIES

• Acid pKa: 9.839654
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.608607
• LogD (pH = 7.4): -1.2479348
• Log P: 0.018764673
• Molar Refractivity: 70.3341 cm^3
• Polarizability: 22.775013 Å^3
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false