1-oxo-2,3-dihydro-1H-indene-5-carboxylic acid

• ChemBase ID: 294060
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: O=C1CCc2c1ccc(C(=O)O)c2
• Canonical SMILES: OC(=O)c1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C10H8O3/c11-9-4-2-6-5-7(10(12)13)1-3-8(6)9/h1,3,5H,2,4H2,(H,12,13)
• InChIKey: SLLCLJRVOCBDTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-2,3-dihydro-1H-indene-5-carboxylic acid
• IUPAC Traditional name: 1-oxo-2,3-dihydroindene-5-carboxylic acid
• Synonyms: 1-Indanone-5-carboxylic acid

Database IDs

• CAS Number: 3470-45-9
• MDL Number: MFCD03411486
• PubChem SID: 180679591
• PubChem CID: 22620801

CALCULATED PROPERTIES

• Acid pKa: 3.7494006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25693822
• LogD (pH = 7.4): -1.790752
• Log P: 1.494139
• Molar Refractivity: 46.9819 cm^3
• Polarizability: 17.523573 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%