2-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoic acid

• ChemBase ID: 61312
• Molecular Formular: C15H12O6
• Molecular Mass: 288.25218
• Monoisotopic Mass: 288.0633881
• SMILES: c1(C(=O)O)c(OCC(=O)c2c(cc(cc2)O)O)cccc1
• Canonical SMILES: Oc1ccc(c(c1)O)C(=O)COc1ccccc1C(=O)O
• InChI: InChI=1S/C15H12O6/c16-9-5-6-10(12(17)7-9)13(18)8-21-14-4-2-1-3-11(14)15(19)20/h1-7,16-17H,8H2,(H,19,20)
• InChIKey: LUEPOVJGDQMOLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoic acid
• IUPAC Traditional name: 2-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoic acid
• Synonyms: 2-[2-(2,4-Dihydroxyphenyl)-2-oxoethoxy]benzoic acid; 2-[2-(2,4-Dihydroxyphenyl)-2-oxoethoxy]-benzoic acid; 2-(2-(2,4-dihydroxyphenyl)-2-oxoethoxy)benzoic acid

Database IDs

• MDL Number: MFCD03853548
• PubChem SID: 162027053
• PubChem CID: 907582

CALCULATED PROPERTIES

• Acid pKa: 3.7044554
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.9516179
• LogD (pH = 7.4): -0.70017135
• Log P: 2.748249
• Molar Refractivity: 73.6409 cm^3
• Polarizability: 27.944149 Å^3
• Polar Surface Area: 104.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.299
• Hydrophobicity(logP): 2.38

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Classification: Derivatives & analogs of Natural Compounds