2,3,10,12-tetraazatricyclo[7.3.1.0?,??]trideca-1(12),5(13),6,8-tetraene-4,11-dione

• ChemBase ID: 51527
• Molecular Formular: C9H6N4O2
• Molecular Mass: 202.16954
• Monoisotopic Mass: 202.04907545
• SMILES: c12nc(=O)[nH]c3c1c(c(=O)[nH][nH]2)ccc3
• Canonical SMILES: O=c1nc2[nH][nH]c(=O)c3c2c([nH]1)ccc3
• InChI: InChI=1S/C9H6N4O2/c14-8-4-2-1-3-5-6(4)7(12-13-8)11-9(15)10-5/h1-3H,(H,13,14)(H2,10,11,12,15)
• InChIKey: UMJQZOCJROWRAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,10,12-tetraazatricyclo[7.3.1.0?,??]trideca-1(12),5(13),6,8-tetraene-4,11-dione; 2,3,10,12-tetraazatricyclo[7.3.1.0^{5,13}]trideca-1(12),5(13),6,8-tetraene-4,11-dione
• IUPAC Traditional name: 2,3,10,12-tetraazatricyclo[7.3.1.0?,??]trideca-1(12),5(13),6,8-tetraene-4,11-dione; 2,3,10,12-tetraazatricyclo[7.3.1.0^{5,13}]trideca-1(12),5(13),6,8-tetraene-4,11-dione
• Synonyms: 1H-Pyridazino[3,4,5-de]quinazoline-3,8(2H,7H)-dione

Database IDs

• CAS Number: 127801-83-6
• MDL Number: MFCD16622794
• PubChem SID: 162056290
• PubChem CID: 14642267

CALCULATED PROPERTIES

• Acid pKa: 9.965228
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.2790291
• LogD (pH = 7.4): -0.28013632
• Log P: -0.27901497
• Molar Refractivity: 63.7265 cm^3
• Polarizability: 18.536049 Å^3
• Polar Surface Area: 82.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 320 °C; >320°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%