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

• ChemBase ID: 170752
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: c1(c(cc2c(c1)C(=O)CC2)O)OC
• Canonical SMILES: COc1cc2C(=O)CCc2cc1O
• InChI: InChI=1S/C10H10O3/c1-13-10-5-7-6(4-9(10)12)2-3-8(7)11/h4-5,12H,2-3H2,1H3
• InChIKey: ACECGHQDQWBTBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 127399-78-4
• PubChem SID: 164226662
• PubChem CID: 14763395

CALCULATED PROPERTIES

• Acid pKa: 8.203142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3744664
• LogD (pH = 7.4): 1.3123683
• Log P: 1.3753194
• Molar Refractivity: 48.1698 cm^3
• Polarizability: 18.309467 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