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

• ChemBase ID: 42657
• Molecular Formular: C15H13NO3S
• Molecular Mass: 287.33362
• Monoisotopic Mass: 287.06161428
• SMILES: N1(C(=O)c2c(C1)cccc2)C(c1cscc1)CC(=O)O
• Canonical SMILES: OC(=O)CC(N1Cc2c(C1=O)cccc2)c1cscc1
• InChI: InChI=1S/C15H13NO3S/c17-14(18)7-13(11-5-6-20-9-11)16-8-10-3-1-2-4-12(10)15(16)19/h1-6,9,13H,7-8H2,(H,17,18)
• InChIKey: XZFCONXROBVTJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-3-(thiophen-3-yl)propanoic acid
• IUPAC Traditional name: 3-(1-oxo-3H-isoindol-2-yl)-3-(thiophen-3-yl)propanoic acid
• Synonyms: 3-(1-Oxo-1,3-dihydro-2H-isoindol-2-yl)-3-(3-thienyl)propanoic acid

Database IDs

• MDL Number: MFCD02571531
• PubChem SID: 162047420
• PubChem CID: 3827250

CALCULATED PROPERTIES

• Acid pKa: 4.482883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.246494
• LogD (pH = 7.4): -0.52062833
• Log P: 2.3021438
• Molar Refractivity: 75.657 cm^3
• Polarizability: 28.589529 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168 °C; 166-168°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%