2-(6-bromo-2-methoxynaphthalen-1-yl)acetic acid

• ChemBase ID: 113329
• Molecular Formular: C13H11BrO3
• Molecular Mass: 295.12864
• Monoisotopic Mass: 293.98915621
• SMILES: c1(c2c(cc(cc2)Br)ccc1OC)CC(=O)O
• Canonical SMILES: COc1ccc2c(c1CC(=O)O)ccc(c2)Br
• InChI: InChI=1S/C13H11BrO3/c1-17-12-5-2-8-6-9(14)3-4-10(8)11(12)7-13(15)16/h2-6H,7H2,1H3,(H,15,16)
• InChIKey: OCWWMPDZIQTHAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-bromo-2-methoxynaphthalen-1-yl)acetic acid
• IUPAC Traditional name: (6-bromo-2-methoxynaphthalen-1-yl)acetic acid
• Synonyms: (6-Bromo-2-methoxy-1-naphthyl)acetic acid

Database IDs

• CAS Number: 329269-13-8
• MDL Number: MFCD02669590
• PubChem SID: 162097887
• PubChem CID: 854631

CALCULATED PROPERTIES

• Acid pKa: 3.4711003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1921117
• LogD (pH = 7.4): -0.17226426
• Log P: 3.2115521
• Molar Refractivity: 67.9018 cm^3
• Polarizability: 27.27355 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.68

Product Information

• Purity: 95+%