2-[12-(2-phenylethyl)-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8-tetraen-10-yl]ethan-1-ol

• ChemBase ID: 61086
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c12n(c3c(n2)cccc3)CN(CN1CCO)CCc1ccccc1
• Canonical SMILES: OCCN1CN(CCc2ccccc2)Cn2c1nc1c2cccc1
• InChI: InChI=1S/C19H22N4O/c24-13-12-22-14-21(11-10-16-6-2-1-3-7-16)15-23-18-9-5-4-8-17(18)20-19(22)23/h1-9,24H,10-15H2
• InChIKey: ZZQJQHUOKKNPAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[12-(2-phenylethyl)-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8-tetraen-10-yl]ethan-1-ol
• IUPAC Traditional name: 2-[12-(2-phenylethyl)-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8-tetraen-10-yl]ethanol
• Synonyms: 2-[3-(2-Phenylethyl)-3,4-dihydro[1,3,5]triazino-[1,2-a]benzimidazol-1(2H)-yl]ethanol

Database IDs

• MDL Number: MFCD19103609
• PubChem SID: 162026827
• PubChem CID: 56760881

CALCULATED PROPERTIES

• Acid pKa: 15.571764
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1587906
• LogD (pH = 7.4): 3.6542513
• Log P: 3.6658278
• Molar Refractivity: 95.0961 cm^3
• Polarizability: 37.791367 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false