5-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-2-iodobenzoic acid

• ChemBase ID: 76720
• Molecular Formular: C16H10INO4
• Molecular Mass: 407.15937
• Monoisotopic Mass: 406.96545581
• SMILES: N1(C(=O)c2c(cccc2)C1=O)Cc1ccc(c(c1)C(=O)O)I
• Canonical SMILES: OC(=O)c1cc(ccc1I)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C16H10INO4/c17-13-6-5-9(7-12(13)16(21)22)8-18-14(19)10-3-1-2-4-11(10)15(18)20/h1-7H,8H2,(H,21,22)
• InChIKey: ACTDNBXJSIGMGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-2-iodobenzoic acid
• IUPAC Traditional name: 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-iodobenzoic acid
• Synonyms: 5-[(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]-2-iodobenzoic acid; 2-Iodo-5-(phthalimid-1-ylmethyl)benzoic acid

Database IDs

• MDL Number: MFCD03196901
• PubChem SID: 162041623
• PubChem CID: 1263690

CALCULATED PROPERTIES

• Acid pKa: 3.2545311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0021855
• LogD (pH = 7.4): -0.20724176
• Log P: 3.2280996
• Molar Refractivity: 89.4428 cm^3
• Polarizability: 33.1792 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant