8-oxatricyclo[7.4.0.0?,?]trideca-1(9),2,4,6-tetraen-4-amine

• ChemBase ID: 17198
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: c12c3c(oc1CCCC2)ccc(c3)N
• Canonical SMILES: Nc1ccc2c(c1)c1CCCCc1o2
• InChI: InChI=1S/C12H13NO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h5-7H,1-4,13H2
• InChIKey: HCNLIGSQZDOOGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxatricyclo[7.4.0.0?,?]trideca-1(9),2,4,6-tetraen-4-amine; 8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-4-amine
• IUPAC Traditional name: 8-oxatricyclo[7.4.0.0?,?]trideca-1(9),2,4,6-tetraen-4-amine; 8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-4-amine
• Synonyms: 6,7,8,9-tetrahydrodibenzo[b,d]furan-2-amine; 6,7,8,9-Tetrahydro-dibenzofuran-2-ylamine; 6,7,8,9-Tetrahydrodibenzo[b,d]furan-2-amine; 2-Amino-6,7,8,9-tetrahydrodibenzo[b,d]furan 97%

Database IDs

• CAS Number: 38084-44-5
• MDL Number: MFCD03767365
• PubChem SID: 160980505
• PubChem CID: 2794782

CALCULATED PROPERTIES

• 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
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.515434
• LogD (pH = 7.4): 2.519736
• Log P: 2.5197911

PROPERTIES

Physical Property

• Melting Point: 73-73°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%