3-(1,3-dioxo-octahydro-1H-isoindol-2-yl)-4-methylbenzoic acid

• ChemBase ID: 262767
• Molecular Formular: C16H17NO4
• Molecular Mass: 287.31048
• Monoisotopic Mass: 287.11575803
• SMILES: N1(C(=O)C2C(C1=O)CCCC2)c1cc(C(=O)O)ccc1C
• Canonical SMILES: OC(=O)c1ccc(c(c1)N1C(=O)C2C(C1=O)CCCC2)C
• InChI: InChI=1S/C16H17NO4/c1-9-6-7-10(16(20)21)8-13(9)17-14(18)11-4-2-3-5-12(11)15(17)19/h6-8,11-12H,2-5H2,1H3,(H,20,21)
• InChIKey: HFSSAWJPQSZVAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dioxo-octahydro-1H-isoindol-2-yl)-4-methylbenzoic acid
• IUPAC Traditional name: 3-(1,3-dioxo-hexahydroisoindol-2-yl)-4-methylbenzoic acid
• Synonyms: 3-(1,3-dioxo-octahydro-1H-isoindol-2-yl)-4-methylbenzoic acid

Database IDs

• MDL Number: MFCD01576789
• PubChem SID: 164318677
• PubChem CID: 16789556

CALCULATED PROPERTIES

• Acid pKa: 4.1051655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1617336
• LogD (pH = 7.4): -0.52513593
• Log P: 2.5705512
• Molar Refractivity: 75.8019 cm^3
• Polarizability: 29.000328 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.557

Product Information

• Purity: 95%