8-oxatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-6-amine

• ChemBase ID: 17199
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: c12c3c(oc1c(ccc2)N)CCCC3
• Canonical SMILES: Nc1cccc2c1oc1c2CCCC1
• InChI: InChI=1S/C12H13NO/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
• InChIKey: WVRHKNJJKUUMBS-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; 8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-6-amine
• IUPAC Traditional name: 8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-amine; 8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-6-amine
• Synonyms: 6,7,8,9-tetrahydrodibenzo[b,d]furan-4-amine; 6,7,8,9-Tetrahydro-dibenzofuran-4-ylamine

Database IDs

• CAS Number: 174187-07-6
• MDL Number: MFCD04971052
• PubChem SID: 160980506
• PubChem CID: 3159670

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