1-{8-bromo-4,10-dioxatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-2-yl}propan-2-amine

• ChemBase ID: 126248
• Molecular Formular: C13H12BrNO2
• Molecular Mass: 294.14388
• Monoisotopic Mass: 293.00514063
• SMILES: CC(N)Cc1c2ccoc2c(Br)c2ccoc12
• Canonical SMILES: CC(Cc1c2occc2c(c2c1cco2)Br)N
• InChI: InChI=1S/C13H12BrNO2/c1-7(15)6-10-8-2-4-17-13(8)11(14)9-3-5-16-12(9)10/h2-5,7H,6,15H2,1H3
• InChIKey: GIKPTWKWYXCBEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-bromo-4,10-dioxatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),5,8,11-pentaen-2-yl}propan-2-amine
• IUPAC Traditional name: 1-{8-bromo-4,10-dioxatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),5,8,11-pentaen-2-yl}propan-2-amine
• Synonyms: Bromo-benzodifuranyl-isopropylamine; Bromo-DragonFLY

Database IDs

• CAS Number: 502759-67-3
• PubChem SID: 162220587
• PubChem CID: 9839057
• CHEMBL: 149024
• Chemspider ID: 8014776
• Wikipedia Title: Bromo-DragonFLY

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.118840754
• LogD (pH = 7.4): 0.58307636
• Log P: 2.89125
• Molar Refractivity: 69.0102 cm^3
• Polarizability: 28.744436 Å^3
• Polar Surface Area: 52.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.519