1-(furan-2-yl)-3-(2-hydroxyphenyl)propane-1,3-dione

• ChemBase ID: 186852
• Molecular Formular: C13H10O4
• Molecular Mass: 230.2161
• Monoisotopic Mass: 230.0579088
• SMILES: C(=O)(CC(=O)c1occc1)c1c(O)cccc1
• Canonical SMILES: O=C(c1ccco1)CC(=O)c1ccccc1O
• InChI: InChI=1S/C13H10O4/c14-10-5-2-1-4-9(10)11(15)8-12(16)13-6-3-7-17-13/h1-7,14H,8H2
• InChIKey: FBSLINXRBOXIAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)-3-(2-hydroxyphenyl)propane-1,3-dione
• IUPAC Traditional name: 1-(furan-2-yl)-3-(2-hydroxyphenyl)propane-1,3-dione
• Synonyms: 1-(2-furyl)-3-(2-hydroxyphenyl)propane-1,3-dione

Database IDs

• CAS Number: 65599-35-1
• MDL Number: MFCD20502982
• PubChem SID: 164242762
• PubChem CID: 755073

CALCULATED PROPERTIES

• Acid pKa: 8.361294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.583349
• LogD (pH = 7.4): 2.532042
• Log P: 2.584042
• Molar Refractivity: 60.9938 cm^3
• Polarizability: 23.057209 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Keto-Enol
• Classification: Rare Derivatives of Natural Compounds