2-(5-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetic acid

• ChemBase ID: 251440
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)c2c(C1=O)ccc(c2)C
• InChI: InChI=1S/C11H9NO4/c1-6-2-3-7-8(4-6)11(16)12(10(7)15)5-9(13)14/h2-4H,5H2,1H3,(H,13,14)
• InChIKey: KKSJTNGNALMJSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetic acid
• IUPAC Traditional name: (5-methyl-1,3-dioxoisoindol-2-yl)acetic acid
• Synonyms: 2-(5-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetic acid

Database IDs

• MDL Number: MFCD01655157
• PubChem SID: 164307350
• PubChem CID: 703431

CALCULATED PROPERTIES

• Acid pKa: 3.1523764
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4133946
• LogD (pH = 7.4): -2.5449464
• Log P: 0.90850383
• Molar Refractivity: 55.3373 cm^3
• Polarizability: 20.20929 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.38

Product Information

• Purity: 95%