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

• ChemBase ID: 247600
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: c12c(ccc(c1)CCC(=O)O)CCC2
• Canonical SMILES: OC(=O)CCc1ccc2c(c1)CCC2
• InChI: InChI=1S/C12H14O2/c13-12(14)7-5-9-4-6-10-2-1-3-11(10)8-9/h4,6,8H,1-3,5,7H2,(H,13,14)
• InChIKey: RYDLHBJFDFGPNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06823988
• PubChem SID: 164303510
• PubChem CID: 12646159

CALCULATED PROPERTIES

• Acid pKa: 4.790282
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.276779
• LogD (pH = 7.4): 0.50179726
• Log P: 3.0632484
• Molar Refractivity: 54.8478 cm^3
• Polarizability: 20.99868 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.916

Product Information

• Purity: 95%