1-(2,4,6-trihydroxyphenyl)propan-1-one

• ChemBase ID: 130287
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: CCC(=O)c1c(cc(cc1O)O)O
• Canonical SMILES: CCC(=O)c1c(O)cc(cc1O)O
• InChI: InChI=1S/C9H10O4/c1-2-6(11)9-7(12)3-5(10)4-8(9)13/h3-4,10,12-13H,2H2,1H3
• InChIKey: PTHLEKANMPKYDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4,6-trihydroxyphenyl)propan-1-one
• IUPAC Traditional name: flopropione
• Synonyms: Flopropione

Database IDs

• CAS Number: 2295-58-1
• PubChem SID: 162224566
• PubChem CID: 3362
• KEGG ID: D01259
• Unique Ingredient Identifier: 05V5NVB5Y1
• Wikipedia Title: Flopropione

CALCULATED PROPERTIES

• Acid pKa: 7.9731812
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6192853
• LogD (pH = 7.4): 2.5182486
• Log P: 2.6207333
• Molar Refractivity: 47.0304 cm^3
• Polarizability: 17.774406 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others
• Admin Routes: Oral

Product Information

• Salt Data: Free Base