8-oxa-3,5-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

• ChemBase ID: 251207
• Molecular Formular: C10H6N2O2
• Molecular Mass: 186.16684
• Monoisotopic Mass: 186.04292744
• SMILES: c12c(c3c(o1)cccc3)nc[nH]c2=O
• Canonical SMILES: O=c1[nH]cnc2c1oc1c2cccc1
• InChI: InChI=1S/C10H6N2O2/c13-10-9-8(11-5-12-10)6-3-1-2-4-7(6)14-9/h1-5H,(H,11,12,13)
• InChIKey: PCCWPSFTRGJXEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxa-3,5-diazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• IUPAC Traditional name: 8-oxa-3,5-diazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• Synonyms: 8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-6-one; 3H-Benzo[4,5]furo[3,2-d]pyrimidin-4-one

Database IDs

• CAS Number: 39786-36-2
• PubChem SID: 164307117
• PubChem CID: 604136

CALCULATED PROPERTIES

• Acid pKa: 8.917963
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.80371106
• LogD (pH = 7.4): 0.7924112
• Log P: 0.8038663
• Molar Refractivity: 51.618 cm^3
• Polarizability: 19.372944 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.865

Product Information

• Purity: 95%; 95+%