8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

• ChemBase ID: 287840
• Molecular Formular: C12H9NO
• Molecular Mass: 183.20596
• Monoisotopic Mass: 183.06841391
• SMILES: Nc1c2oc3ccccc3c2ccc1
• Canonical SMILES: Nc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C12H9NO/c13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-7H,13H2
• InChIKey: QKBTTXJHJNXCOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
• IUPAC Traditional name: 8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
• Synonyms: 4-Dibenzofuranamine

Database IDs

• CAS Number: 50548-43-1
• PubChem SID: 180673371
• PubChem CID: 459351

CALCULATED PROPERTIES

• Acid pKa: 18.231115
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3222578
• LogD (pH = 7.4): 2.3223205
• Log P: 2.3223212
• Molar Refractivity: 55.9272 cm^3
• Polarizability: 23.508698 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%