5-chloro-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-methoxybenzoic acid

• ChemBase ID: 228346
• Molecular Formular: C16H10ClNO5
• Molecular Mass: 331.7073
• Monoisotopic Mass: 331.02475011
• SMILES: N1(C(=O)c2c(C1=O)cccc2)c1cc(c(cc1Cl)C(=O)O)OC
• Canonical SMILES: COc1cc(c(cc1C(=O)O)Cl)N1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C16H10ClNO5/c1-23-13-7-12(11(17)6-10(13)16(21)22)18-14(19)8-4-2-3-5-9(8)15(18)20/h2-7H,1H3,(H,21,22)
• InChIKey: SSWJZDOVLMABNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-methoxybenzoic acid
• IUPAC Traditional name: 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoic acid
• Synonyms: 5-Chloro-4-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-2-methoxy-benzoic acid

Database IDs

• CAS Number: 52245-01-9
• MDL Number: MFCD03965288
• PubChem SID: 164284256
• PubChem CID: 2386098

CALCULATED PROPERTIES

• Acid pKa: 3.4997334
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.68708086
• LogD (pH = 7.4): -0.6964518
• Log P: 2.679014
• Molar Refractivity: 82.5133 cm^3
• Polarizability: 30.941307 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.455

Product Information

• Purity: 95%