10,13-dioxa-4,6-diazatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,4,7-tetraene

• ChemBase ID: 60180
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1nc2c([nH]1)cc1c(c2)OCCO1
• Canonical SMILES: C1COc2c(O1)cc1c(c2)nc[nH]1
• InChI: InChI=1S/C9H8N2O2/c1-2-13-9-4-7-6(10-5-11-7)3-8(9)12-1/h3-5H,1-2H2,(H,10,11)
• InChIKey: WERQRLHRZGPICN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,13-dioxa-4,6-diazatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,4,7-tetraene
• IUPAC Traditional name: 10,13-dioxa-4,6-diazatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,4,7-tetraene
• Synonyms: 6,7-Dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole

Database IDs

• MDL Number: MFCD10007523
• PubChem SID: 162025921
• PubChem CID: 22226978

CALCULATED PROPERTIES

• Acid pKa: 12.546037
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.033947118
• LogD (pH = 7.4): 0.71984845
• Log P: 0.77263653
• Molar Refractivity: 45.9259 cm^3
• Polarizability: 18.943832 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false