tert-butyl 5-tert-butyl-8-hydroxy-2,6,7,12-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1,3,5,8-tetraene-12-carboxylate

• ChemBase ID: 62185
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: n12c(nc3c(c1O)CCN(C(=O)OC(C)(C)C)C3)cc(n2)C(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc1n(c2O)nc(c1)C(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C18H26N4O3/c1-17(2,3)13-9-14-19-12-10-21(16(24)25-18(4,5)6)8-7-11(12)15(23)22(14)20-13/h9,23H,7-8,10H2,1-6H3
• InChIKey: OCWSIZXOJDCFJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-tert-butyl-8-hydroxy-2,6,7,12-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1,3,5,8-tetraene-12-carboxylate
• IUPAC Traditional name: tert-butyl 5-tert-butyl-8-hydroxy-2,6,7,12-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1,3,5,8-tetraene-12-carboxylate
• Synonyms: 2-tert-Butyl-9-hydroxy-7,8-dihydro-5H-1,4,6,9a-tetraaza-cyclopenta[b]naphthalene-6-carboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD15143156
• PubChem SID: 162027924
• PubChem CID: 46949946

CALCULATED PROPERTIES

• Acid pKa: 8.4270115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3319197
• LogD (pH = 7.4): 3.2941673
• Log P: 3.3325071
• Molar Refractivity: 104.3322 cm^3
• Polarizability: 36.209846 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false