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

• ChemBase ID: 259823
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: C(=O)(C(=O)O)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CC(=O)C(=O)O
• InChI: InChI=1S/C10H10O4/c1-14-9-5-3-2-4-7(9)6-8(11)10(12)13/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: WVDSVSHMWAOGLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09737019
• PubChem SID: 164315733
• PubChem CID: 12858550

CALCULATED PROPERTIES

• Acid pKa: 3.029946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6927175
• LogD (pH = 7.4): -1.7283922
• Log P: 1.7425425
• Molar Refractivity: 49.1748 cm^3
• Polarizability: 19.002121 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.818

Product Information

• Purity: 95%