1,6,7,12-tetraazatricyclo[7.3.0.0^{3,7}]dodeca-3,5,9,11-tetraene-2,8-diol

• ChemBase ID: 84507
• Molecular Formular: C8H8N4O2
• Molecular Mass: 192.17472
• Monoisotopic Mass: 192.06472552
• SMILES: n12c(ccn1)C(n1nccc1C2O)O
• Canonical SMILES: OC1n2nccc2C(n2c1ccn2)O
• InChI: InChI=1S/C8H8N4O2/c13-7-5-1-3-9-11(5)8(14)6-2-4-10-12(6)7/h1-4,7-8,13-14H
• InChIKey: LHXMXXFOAVFFIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6,7,12-tetraazatricyclo[7.3.0.0^{3,7}]dodeca-3,5,9,11-tetraene-2,8-diol
• IUPAC Traditional name: 1,6,7,12-tetraazatricyclo[7.3.0.0^{3,7}]dodeca-3,5,9,11-tetraene-2,8-diol
• Synonyms: 4H,9H-Dipyrazolo[1,5-a:1,5-d]pyrazine-4,9-diol

Database IDs

• CAS Number: 400079-96-1
• MDL Number: MFCD00085158
• PubChem SID: 162071623
• PubChem CID: 3714377

CALCULATED PROPERTIES

• Acid pKa: 11.147511
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.58384424
• LogD (pH = 7.4): -0.58385766
• Log P: -0.5837793
• Molar Refractivity: 68.8468 cm^3
• Polarizability: 17.816324 Å^3
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant