13-oxo-12-oxa-2,3,7-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carboxamide

• ChemBase ID: 266229
• Molecular Formular: C10H8N4O3
• Molecular Mass: 232.19552
• Monoisotopic Mass: 232.05964014
• SMILES: n12c(c(cn2)C(=O)N)ncc2c1C(=O)OCC2
• Canonical SMILES: O=C1OCCc2c1n1ncc(c1nc2)C(=O)N
• InChI: InChI=1S/C10H8N4O3/c11-8(15)6-4-13-14-7-5(3-12-9(6)14)1-2-17-10(7)16/h3-4H,1-2H2,(H2,11,15)
• InChIKey: QYJCZUGTVLYHOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-oxo-12-oxa-2,3,7-triazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7-tetraene-5-carboxamide
• IUPAC Traditional name: 13-oxo-12-oxa-2,3,7-triazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7-tetraene-5-carboxamide
• Synonyms: 13-oxo-12-oxa-2,3,7-triazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7-tetraene-5-carboxamide

Database IDs

• MDL Number: MFCD15209622
• PubChem SID: 164322139
• PubChem CID: 47002631

CALCULATED PROPERTIES

• Acid pKa: 12.276801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.733022
• LogD (pH = 7.4): -0.73301536
• Log P: -0.7330205
• Molar Refractivity: 68.0644 cm^3
• Polarizability: 20.933401 Å^3
• Polar Surface Area: 99.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): -0.507

Product Information

• Purity: 95%