3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid

• ChemBase ID: 230688
• Molecular Formular: C15H9NO4
• Molecular Mass: 267.23626
• Monoisotopic Mass: 267.05315777
• SMILES: N1(C(=O)c2c(C1=O)cccc2)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)N1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C15H9NO4/c17-13-11-6-1-2-7-12(11)14(18)16(13)10-5-3-4-9(8-10)15(19)20/h1-8H,(H,19,20)
• InChIKey: FGYKYCMETOWTHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid
• IUPAC Traditional name: 3-(1,3-dioxoisoindol-2-yl)benzoic acid
• Synonyms: 3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid; 3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-benzoic acid

Database IDs

• CAS Number: 40101-51-7
• MDL Number: MFCD00187330
• PubChem SID: 164286598
• PubChem CID: 827002

CALCULATED PROPERTIES

• Acid pKa: 3.8903193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.61761236
• LogD (pH = 7.4): -0.9859256
• Log P: 2.2326405
• Molar Refractivity: 71.2453 cm^3
• Polarizability: 26.448755 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.456

Product Information

• Purity: 95%