2-(5-acetyl-2-methoxyphenyl)acetic acid

• ChemBase ID: 242991
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: c1(cc(C(=O)C)ccc1OC)CC(=O)O
• Canonical SMILES: COc1ccc(cc1CC(=O)O)C(=O)C
• InChI: InChI=1S/C11H12O4/c1-7(12)8-3-4-10(15-2)9(5-8)6-11(13)14/h3-5H,6H2,1-2H3,(H,13,14)
• InChIKey: ZIQLGQMVEOXQSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetyl-2-methoxyphenyl)acetic acid
• IUPAC Traditional name: (5-acetyl-2-methoxyphenyl)acetic acid
• Synonyms: (5-acetyl-2-methoxyphenyl)acetic acid

Database IDs

• CAS Number: 116296-30-1
• MDL Number: MFCD06373492
• PubChem SID: 164298901
• PubChem CID: 2535148

CALCULATED PROPERTIES

• Acid pKa: 3.7491007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.74039674
• LogD (pH = 7.4): -2.2740498
• Log P: 1.0109704
• Molar Refractivity: 54.2316 cm^3
• Polarizability: 20.809483 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 1.073

Product Information

• Purity: 95%