3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one

• ChemBase ID: 305746
• Molecular Formular: C11H14O5
• Molecular Mass: 226.22586
• Monoisotopic Mass: 226.08412355
• SMILES: c1(c(c(cc(c1)C(=O)CCO)OC)O)OC
• Canonical SMILES: OCCC(=O)c1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C11H14O5/c1-15-9-5-7(8(13)3-4-12)6-10(16-2)11(9)14/h5-6,12,14H,3-4H2,1-2H3
• InChIKey: UHOAHNLBCNGCHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one
• IUPAC Traditional name: 3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one
• Synonyms: 3,4'-Dihydroxy-3',5'-dimethoxypropiophenone

Database IDs

• CAS Number: 136196-47-9

CALCULATED PROPERTIES

• Acid pKa: 7.6953244
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.32901165
• LogD (pH = 7.4): 0.15553668
• Log P: 0.33175018
• Molar Refractivity: 57.7697 cm^3
• Polarizability: 22.233595 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 99.0