2-(2,3-dihydro-1H-inden-5-yl)-2-oxoacetic acid

• ChemBase ID: 263946
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: C(=O)(c1cc2c(cc1)CCC2)C(=O)O
• Canonical SMILES: OC(=O)C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C11H10O3/c12-10(11(13)14)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2,(H,13,14)
• InChIKey: UYXWKABXDGYZSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-5-yl)-2-oxoacetic acid
• IUPAC Traditional name: 2,3-dihydro-1H-inden-5-yl(oxo)acetic acid
• Synonyms: 2-(2,3-dihydro-1H-inden-5-yl)-2-oxoacetic acid

Database IDs

• MDL Number: MFCD11179655
• PubChem SID: 164319856
• PubChem CID: 20394456

CALCULATED PROPERTIES

• Acid pKa: 2.976729
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.01430198
• LogD (pH = 7.4): -0.9791333
• Log P: 2.498173
• Molar Refractivity: 51.1369 cm^3
• Polarizability: 19.229301 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 1.708

Product Information

• Purity: 95%