6-hydroxy-5-methoxy-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 170753
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: c1(c(cc2c(c1)C(=O)CC2)OC)O
• Canonical SMILES: COc1cc2CCC(=O)c2cc1O
• InChI: InChI=1S/C10H10O3/c1-13-10-4-6-2-3-8(11)7(6)5-9(10)12/h4-5,12H,2-3H2,1H3
• InChIKey: FEUMSMHGLKFCLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-5-methoxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 6-hydroxy-5-methoxy-2,3-dihydroinden-1-one
• Synonyms: 2,3-Dihydro-6-hydroxy-5-methoxy-1H-inden-1-one; NSC 31250; 6-Hydroxy-5-methoxy-1-indanone

Database IDs

• CAS Number: 90843-62-2
• PubChem SID: 164226663
• PubChem CID: 233148

CALCULATED PROPERTIES

• Acid pKa: 9.332831
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3752561
• LogD (pH = 7.4): 1.370316
• Log P: 1.3753194
• Molar Refractivity: 48.1698 cm^3
• Polarizability: 18.309475 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Methanol
• Apperance: Light-Brown Solid