3-(4-methylphenyl)-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid

• ChemBase ID: 42656
• Molecular Formular: C18H17NO3
• Molecular Mass: 295.33248
• Monoisotopic Mass: 295.12084341
• SMILES: N1(C(=O)c2c(C1)cccc2)C(CC(=O)O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(N1Cc2c(C1=O)cccc2)CC(=O)O
• InChI: InChI=1S/C18H17NO3/c1-12-6-8-13(9-7-12)16(10-17(20)21)19-11-14-4-2-3-5-15(14)18(19)22/h2-9,16H,10-11H2,1H3,(H,20,21)
• InChIKey: LVVQDBRGDIYKFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid
• IUPAC Traditional name: 3-(4-methylphenyl)-3-(1-oxo-3H-isoindol-2-yl)propanoic acid
• Synonyms: 3-(4-Methylphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD03425823
• PubChem SID: 162047419
• PubChem CID: 2764537

CALCULATED PROPERTIES

• Acid pKa: 4.2524905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7659811
• LogD (pH = 7.4): 0.038057394
• Log P: 3.035123
• Molar Refractivity: 83.5924 cm^3
• Polarizability: 31.659048 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183 °C; 181-183°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%