2-{8-bromo-4,10-dioxatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-2-yl}ethan-1-amine

• ChemBase ID: 125308
• Molecular Formular: C12H14BrNO2
• Molecular Mass: 284.14906
• Monoisotopic Mass: 283.02079069
• SMILES: Brc1c2c(OCC2)c(c2c1OCC2)CCN
• Canonical SMILES: NCCc1c2OCCc2c(c2c1CCO2)Br
• InChI: InChI=1S/C12H14BrNO2/c13-10-9-3-6-15-11(9)7(1-4-14)8-2-5-16-12(8)10/h1-6,14H2
• InChIKey: YZDFADGMVOSVIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-bromo-4,10-dioxatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,7-trien-2-yl}ethan-1-amine
• IUPAC Traditional name: 2C-B-fly
• Synonyms: 2C-B-FLY

Database IDs

• CAS Number: 178557-21-6
• PubChem SID: 162219658
• PubChem CID: 10265873
• CHEMBL: 101189
• Chemspider ID: 8441352
• Wikipedia Title: 2C-B-FLY

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0827706
• LogD (pH = 7.4): -0.29591027
• Log P: 1.9208626
• Molar Refractivity: 66.4548 cm^3
• Polarizability: 25.389174 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 310°C