4,5-dihydroxy-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 239450
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: c12c(C(=O)CC2)ccc(c1O)O
• Canonical SMILES: O=C1CCc2c1ccc(c2O)O
• InChI: InChI=1S/C9H8O3/c10-7-3-2-6-5(7)1-4-8(11)9(6)12/h1,4,11-12H,2-3H2
• InChIKey: VZODOCRNFNMTMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydroxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 4,5-dihydroxy-2,3-dihydroinden-1-one
• Synonyms: 4,5-dihydroxy-2,3-dihydro-1H-inden-1-one

Database IDs

• MDL Number: MFCD18647766
• PubChem SID: 164295360
• PubChem CID: 14492651

CALCULATED PROPERTIES

• Acid pKa: 7.8348265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.227436
• LogD (pH = 7.4): 1.094695
• Log P: 1.2294253
• Molar Refractivity: 43.6875 cm^3
• Polarizability: 16.406816 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.155

Product Information

• Purity: 95%