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

• ChemBase ID: 24053
• Molecular Formular: C12H14ClNO
• Molecular Mass: 223.69866
• Monoisotopic Mass: 223.07639175
• SMILES: c12c3c(oc1c(ccc2)N)CCCC3.Cl
• Canonical SMILES: Nc1cccc2c1oc1c2CCCC1.Cl
• InChI: InChI=1S/C12H13NO.ClH/c13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10;/h3,5-6H,1-2,4,7,13H2;1H
• InChIKey: KZFHXJPWUVWYJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997623
• PubChem SID: 160987360
• PubChem CID: 23724372

CALCULATED PROPERTIES

• Acid pKa: 18.74463
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.519629
• LogD (pH = 7.4): 2.519789
• Log P: 2.5197911
• Molar Refractivity: 57.1132 cm^3
• Polarizability: 22.353737 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