8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-5-amine

• ChemBase ID: 14378
• Molecular Formular: C12H9NO
• Molecular Mass: 183.20596
• Monoisotopic Mass: 183.06841391
• SMILES: c12oc3c(c1ccc(c2)N)cccc3
• Canonical SMILES: Nc1ccc2c(c1)oc1c2cccc1
• InChI: InChI=1S/C12H9NO/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7H,13H2
• InChIKey: GHQCIALFYKYZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-5-amine; 8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-amine
• IUPAC Traditional name: 3-aminodibenzofuran
• Synonyms: Dibenzo[b,d]furan-3-amine

Database IDs

• CAS Number: 4106-66-5
• MDL Number: MFCD00092339
• PubChem SID: 160977685
• PubChem CID: 20061

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.32149
• LogD (pH = 7.4): 2.3223107
• Log P: 2.3223212
• Molar Refractivity: 55.9272 cm^3
• Polarizability: 23.504782 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.859

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%