4-[6-(2H3)methoxynaphthalen-2-yl]butan-2-one

• ChemBase ID: 174895
• Molecular Formular: C15H16O2
• Molecular Mass: 228.28634
• Monoisotopic Mass: 228.11502975
• SMILES: c12c(ccc(c1)CCC(=O)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)CCC(=O)C
• InChI: InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3
• InChIKey: BLXXJMDCKKHMKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(^2H₃)methoxynaphthalen-2-yl]butan-2-one
• IUPAC Traditional name: 4-[6-(^2H₃)methoxynaphthalen-2-yl]butan-2-one
• Synonyms: 4-(6-Methoxy-2-naphthalenyl)-2-butanone; 1-(2'-Methoxynaphth-6'-yl)butan-3-one; 4-(6-Methoxy-2-naphthyl)-2-butanone; Arthaxan; BRL 14777; Balmox; Consolan; Gambaran; Nabugesic 500; Nabumeton; Nabumetone; Nabuser; Relafen; Relifen; Relifex; Nabumetone; 4-[6-(Methoxy-d3)-2-naphthalenyl]-2-butanone; 1-(2'-Methoxy-d3-naphth-6'-yl)butan-3-one; 4-[6-(Methoxy-d3)-2-naphthyl]-2-butanone; Arthaxan-d3; BRL 14777-d3; Balmox-d3; Consolan-d3; Gambaran-d3; Nabugesic 500-d3; Nabumeton-d3; Nabumetone-d3; Nabuser-d3; Relafen-d3; Relifen-d3; Relifex-d3; Nabumetone-d3

Database IDs

• CAS Number: 1216770-08-9; 42924-53-8
• PubChem SID: 164230805
• PubChem CID: 46782414

CALCULATED PROPERTIES

• Acid pKa: 19.59154
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2169938
• LogD (pH = 7.4): 3.2169938
• Log P: 3.2169938
• Molar Refractivity: 68.4311 cm^3
• Polarizability: 27.844372 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chlorform; Ethyl Acetate
• Apperance: N/A; White Solid
• Melting Point: 76-78°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - N200500

Anti-inflammatory. Antibacterial.

Toronto Research Chemicals - N200502

Labelled Nabumetone. Anti-inflammatory. Antibacterial.

REFERENCES

• Kumpulainen, H., et al.: J. Med. Chem., 49, 1207 (2006)
• Kumpulainen, H., et al.: J. Med. Chem., 49, 1207 (2006)