9-methyl-1,5,7,9-tetraazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-ol hydrochloride

• ChemBase ID: 192973
• Molecular Formular: C9H11ClN4O
• Molecular Mass: 226.66284
• Monoisotopic Mass: 226.06213867
• SMILES: c12c3c(nc(n1)O)ccn3CCN2C.Cl
• Canonical SMILES: Oc1nc2N(C)CCn3c2c(n1)cc3.Cl
• InChI: InChI=1S/C9H10N4O.ClH/c1-12-4-5-13-3-2-6-7(13)8(12)11-9(14)10-6;/h2-3H,4-5H2,1H3,(H,10,11,14);1H
• InChIKey: ZNCHUXGFECAMQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-1,5,7,9-tetraazatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-6-ol hydrochloride
• IUPAC Traditional name: 9-methyl-1,5,7,9-tetraazatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-6-ol hydrochloride

Database IDs

• PubChem SID: 164248883
• PubChem CID: 52993762

CALCULATED PROPERTIES

• Acid pKa: 14.582571
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6642075
• LogD (pH = 7.4): 1.6642208
• Log P: 1.6642209
• Molar Refractivity: 53.0335 cm^3
• Polarizability: 20.21958 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds