4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoic acid

• ChemBase ID: 304561
• Molecular Formular: C16H14O7
• Molecular Mass: 318.27816
• Monoisotopic Mass: 318.07395279
• SMILES: c1(c(cc(cc1O)O)C)C(=O)Oc1cc(c(c(c1)C)C(=O)O)O
• Canonical SMILES: Oc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)O)C(=O)O
• InChI: InChI=1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)
• InChIKey: HEMSJKZDHNSSEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoic acid
• IUPAC Traditional name: lecanoric acid
• Synonyms: Lecanoric acid

Database IDs

• CAS Number: 480-56-8

CALCULATED PROPERTIES

• Acid pKa: 2.8407059
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.1027985
• LogD (pH = 7.4): 1.1941646
• Log P: 4.7084107
• Molar Refractivity: 81.1422 cm^3
• Polarizability: 30.273176 Å^3
• Polar Surface Area: 124.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0