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

• ChemBase ID: 42275
• Molecular Formular: C17H13Cl2NO3
• Molecular Mass: 350.19602
• Monoisotopic Mass: 349.02724864
• SMILES: N1(C(=O)c2c(C1)cccc2)C(c1c(c(Cl)ccc1)Cl)CC(=O)O
• Canonical SMILES: OC(=O)CC(c1cccc(c1Cl)Cl)N1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C17H13Cl2NO3/c18-13-7-3-6-12(16(13)19)14(8-15(21)22)20-9-10-4-1-2-5-11(10)17(20)23/h1-7,14H,8-9H2,(H,21,22)
• InChIKey: XKBSQSYLSYMRRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06659590
• PubChem SID: 162047038
• PubChem CID: 2764347

CALCULATED PROPERTIES

• Acid pKa: 3.8703916
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0955403
• LogD (pH = 7.4): 0.5011522
• Log P: 3.7297912
• Molar Refractivity: 88.1608 cm^3
• Polarizability: 33.737762 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 212 °C; 209-212°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%