13-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-triene-5,7,14-trione

• ChemBase ID: 256984
• Molecular Formular: C10H7N3O4
• Molecular Mass: 233.18028
• Monoisotopic Mass: 233.04365572
• SMILES: c12c(c(=O)[nH]c(=O)[nH]1)cc1c(n2)C(=O)OCC1
• Canonical SMILES: O=C1OCCc2c1nc1[nH]c(=O)[nH]c(=O)c1c2
• InChI: InChI=1S/C10H7N3O4/c14-8-5-3-4-1-2-17-9(15)6(4)11-7(5)12-10(16)13-8/h3H,1-2H2,(H2,11,12,13,14,16)
• InChIKey: XCOFCJSIWIFOSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-oxa-2,4,6-triazatricyclo[8.4.0.0^3,^8]tetradeca-1(10),2,8-triene-5,7,14-trione
• IUPAC Traditional name: 13-oxa-2,4,6-triazatricyclo[8.4.0.0^3,^8]tetradeca-1(10),2,8-triene-5,7,14-trione
• Synonyms: 6,7-dihydro-1H-pyrano[4',3':5,6]pyrido[2,3-d]pyrimidine-2,4,9(3H)-trione

Database IDs

• MDL Number: MFCD11099543
• PubChem SID: 164312894
• PubChem CID: 39869769

CALCULATED PROPERTIES

• Acid pKa: 9.076685
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0028343
• LogD (pH = 7.4): 0.9940087
• Log P: 1.0029485
• Molar Refractivity: 56.8956 cm^3
• Polarizability: 20.3335 Å^3
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 380 - 382°C
• Hydrophobicity(logP): 0.201

Product Information

• Purity: 95%