4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid

• ChemBase ID: 241286
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: c1(cc2c(cc1)CCC2)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C13H14O3/c14-12(6-7-13(15)16)11-5-4-9-2-1-3-10(9)8-11/h4-5,8H,1-3,6-7H2,(H,15,16)
• InChIKey: RFLLWOTWTNVNOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid
• Synonyms: 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid

Database IDs

• CAS Number: 75382-32-0
• MDL Number: MFCD03787570
• PubChem SID: 164297196
• PubChem CID: 1480753

CALCULATED PROPERTIES

• Acid pKa: 4.2833915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.123337
• LogD (pH = 7.4): -0.61158127
• Log P: 2.3634417
• Molar Refractivity: 60.2353 cm^3
• Polarizability: 22.90561 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 2.268

Product Information

• Purity: 95%