phenyl 2-hydroxy-4,5-dimethoxybenzoate

• ChemBase ID: 795909
• Molecular Formular: C15H14O5
• Molecular Mass: 274.26866
• Monoisotopic Mass: 274.08412355
• SMILES: c1(C(=O)Oc2ccccc2)c(cc(c(c1)OC)OC)O
• Canonical SMILES: COc1cc(C(=O)Oc2ccccc2)c(cc1OC)O
• InChI: InChI=1S/C15H14O5/c1-18-13-8-11(12(16)9-14(13)19-2)15(17)20-10-6-4-3-5-7-10/h3-9,16H,1-2H3
• InChIKey: JXURAFZSOJQXKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl 2-hydroxy-4,5-dimethoxybenzoate
• IUPAC Traditional name: phenyl 2-hydroxy-4,5-dimethoxybenzoate
• Synonyms: Phenyl 2-hydroxy-4,5-diMethoxybenzoate

Database IDs

• CAS Number: 877997-98-3

CALCULATED PROPERTIES

• Acid pKa: 10.024309
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6657605
• LogD (pH = 7.4): 3.664751
• Log P: 3.6657734
• Molar Refractivity: 72.7682 cm^3
• Polarizability: 28.141315 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%