2-bromo-1-[6-(dimethylamino)naphthalen-2-yl]ethan-1-one

• ChemBase ID: 162731
• Molecular Formular: C14H14BrNO
• Molecular Mass: 292.17106
• Monoisotopic Mass: 291.02587607
• SMILES: c12c(ccc(c1)C(=O)CBr)cc(cc2)N(C)C
• Canonical SMILES: BrCC(=O)c1ccc2c(c1)ccc(c2)N(C)C
• InChI: InChI=1S/C14H14BrNO/c1-16(2)13-6-5-10-7-12(14(17)9-15)4-3-11(10)8-13/h3-8H,9H2,1-2H3
• InChIKey: ZEIHZWQYRTVVMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[6-(dimethylamino)naphthalen-2-yl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[6-(dimethylamino)naphthalen-2-yl]ethanone
• Synonyms: 2-Bromo-1-[6-(dimethylamino)-2-naphthalenyl]ethanone; BADAN; 6-Bromoacetyl-2-dimethylaminonaphthalene

Database IDs

• CAS Number: 210832-86-3
• PubChem SID: 162256866
• PubChem CID: 2762596

CALCULATED PROPERTIES

• Acid pKa: 15.432706
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.242506
• LogD (pH = 7.4): 3.3496997
• Log P: 3.351253
• Molar Refractivity: 75.0763 cm^3
• Polarizability: 28.952223 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol
• Apperance: Yellow Solid
• Melting Point: 117-120°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B679095

A highly flourescent compound.

REFERENCES

• Hansen, J., et al.: Anal. Biochem., 355, 29 (2006)
• Hassan, A., et al.: Biochem., 47, 13046 (2006)