8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-4-amine hydrochloride

• ChemBase ID: 24052
• Molecular Formular: C12H14ClNO
• Molecular Mass: 223.69866
• Monoisotopic Mass: 223.07639175
• SMILES: c12c3c(oc1CCCC2)ccc(c3)N.Cl
• Canonical SMILES: Nc1ccc2c(c1)c1CCCCc1o2.Cl
• InChI: InChI=1S/C12H13NO.ClH/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12;/h5-7H,1-4,13H2;1H
• InChIKey: BHXDSUDYRCGQEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-4-amine hydrochloride
• IUPAC Traditional name: 8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-4-amine hydrochloride
• Synonyms: 6,7,8,9-Tetrahydro-dibenzofuran-2-ylamine hydrochloride

Database IDs

• MDL Number: MFCD03196914
• PubChem SID: 160987359
• PubChem CID: 17385260

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.515434
• LogD (pH = 7.4): 2.519736
• Log P: 2.5197911
• Molar Refractivity: 57.1132 cm^3
• Polarizability: 22.349146 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false