3-(4-methoxyphenyl)-2-oxopropanoic acid

• ChemBase ID: 113738
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: C(=O)(C(=O)Cc1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)CC(=O)C(=O)O
• InChI: InChI=1S/C10H10O4/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: AOPNPZIOVIPWMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-2-oxopropanoic acid
• IUPAC Traditional name: 3-(4-methoxyphenyl)-2-oxopropanoic acid
• Synonyms: 3-(4-Methoxyphenyl)-2-oxopropanoic acid

Database IDs

• MDL Number: MFCD01444648
• PubChem SID: 162099356
• PubChem CID: 578473

CALCULATED PROPERTIES

• Acid pKa: 3.027604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.69486386
• LogD (pH = 7.4): -1.7286869
• Log P: 1.7425425
• Molar Refractivity: 49.1748 cm^3
• Polarizability: 19.001936 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Partition Coefficient: 1.182
• Hydrophobicity(logP): 0.818

Product Information

• Purity: 95%; 95+%