ethyl 1-oxo-2,3-dihydro-1H-indene-2-carboxylate

• ChemBase ID: 264536
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: C1(C(=O)c2c(C1)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C12H12O3/c1-2-15-12(14)10-7-8-5-3-4-6-9(8)11(10)13/h3-6,10H,2,7H2,1H3
• InChIKey: CRUSDTXUTKVYLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-oxo-2,3-dihydro-1H-indene-2-carboxylate
• IUPAC Traditional name: ethyl 1-oxo-2,3-dihydroindene-2-carboxylate
• Synonyms: ethyl 1-oxo-2,3-dihydro-1H-indene-2-carboxylate

Database IDs

• MDL Number: MFCD11976256
• PubChem SID: 164320446
• PubChem CID: 10910629

CALCULATED PROPERTIES

• Acid pKa: 10.391985
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0739315
• LogD (pH = 7.4): 2.0734982
• Log P: 2.073937
• Molar Refractivity: 55.5351 cm^3
• Polarizability: 21.467865 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.767

Product Information

• Purity: 95%