11-oxa-1,8-diazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-13-ol

• ChemBase ID: 61387
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: n12c(nc3c1cccc3)COCC(C2)O
• Canonical SMILES: OC1COCc2n(C1)c1ccccc1n2
• InChI: InChI=1S/C11H12N2O2/c14-8-5-13-10-4-2-1-3-9(10)12-11(13)7-15-6-8/h1-4,8,14H,5-7H2
• InChIKey: XRPGEEYBQKPKSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-oxa-1,8-diazatricyclo[7.5.0.0^2,^7]tetradeca-2,4,6,8-tetraen-13-ol; 11-oxa-1,8-diazatricyclo[7.5.0.0^{2,7}]tetradeca-2,4,6,8-tetraen-13-ol
• IUPAC Traditional name: 11-oxa-1,8-diazatricyclo[7.5.0.0^2,^7]tetradeca-2,4,6,8-tetraen-13-ol; 11-oxa-1,8-diazatricyclo[7.5.0.0^{2,7}]tetradeca-2,4,6,8-tetraen-13-ol
• Synonyms: 11-oxa-1,8-diazatricyclo[7.5.0.0^{2,7}]tetradeca-2(7),3,5,8-tetraen-13-ol; 4,5-Dihydro-1H,3H-[1,4]oxazepino[4,3-a]-benzimidazol-4-ol

Database IDs

• MDL Number: MFCD02578610
• PubChem SID: 162027128
• PubChem CID: 3144348

CALCULATED PROPERTIES

• Acid pKa: 13.993829
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.58266586
• LogD (pH = 7.4): 0.62962765
• Log P: 0.6302634
• Molar Refractivity: 54.7528 cm^3
• Polarizability: 22.506058 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.285

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%