1-(2,4-dihydroxy-5-methoxyphenyl)ethan-1-one

• ChemBase ID: 167788
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: c1(c(cc(c(c1)O)C(=O)C)OC)O
• Canonical SMILES: COc1cc(C(=O)C)c(cc1O)O
• InChI: InChI=1S/C9H10O4/c1-5(10)6-3-9(13-2)8(12)4-7(6)11/h3-4,11-12H,1-2H3
• InChIKey: FXGICCVSKDOLGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dihydroxy-5-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-dihydroxy-5-methoxyphenyl)ethanone
• Synonyms: 1-(2,4-Dihydroxy-5-methoxyphenyl)-ethanone; 1-(2,4-Dihydroxy-5-methoxyphenyl)ethanone; 2',4'-Dihydroxy-5'-methoxyacetophenone; 2,4-Dihydroxy-5-methoxyacetophenone

Database IDs

• CAS Number: 7298-21-7
• PubChem SID: 162261921
• PubChem CID: 49850540

CALCULATED PROPERTIES

• Acid pKa: 8.342853
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4154731
• LogD (pH = 7.4): 1.3695596
• Log P: 1.4160914
• Molar Refractivity: 46.8858 cm^3
• Polarizability: 17.841478 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Solid