2-cyclohexyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 239056
• Molecular Formular: C15H15NO4
• Molecular Mass: 273.2839
• Monoisotopic Mass: 273.10010797
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)C1CCCCC1
• Canonical SMILES: O=C1N(C2CCCCC2)C(=O)c2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C15H15NO4/c17-13-11-7-6-9(15(19)20)8-12(11)14(18)16(13)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,19,20)
• InChIKey: AFBFBNPENNMENY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylic acid
• Synonyms: 2-cyclohexyl-1,3-dioxoisoindoline-5-carboxylic acid

Database IDs

• CAS Number: 67822-74-6
• MDL Number: MFCD01046637
• PubChem SID: 164294966
• PubChem CID: 846111

CALCULATED PROPERTIES

• Acid pKa: 3.5469954
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42750198
• LogD (pH = 7.4): -0.9868582
• Log P: 2.3739526
• Molar Refractivity: 72.4819 cm^3
• Polarizability: 26.842686 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 3.463

Product Information

• Purity: 95%