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

• ChemBase ID: 251490
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1C(=O)c2c(C1=O)ccc(c2)C)C
• InChI: InChI=1S/C12H11NO4/c1-6-3-4-8-9(5-6)11(15)13(10(8)14)7(2)12(16)17/h3-5,7H,1-2H3,(H,16,17)
• InChIKey: KSKGZHWNQKLAJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099376
• PubChem SID: 164307400
• PubChem CID: 42920712

CALCULATED PROPERTIES

• Acid pKa: 3.2231345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7782651
• LogD (pH = 7.4): -1.9640152
• Log P: 1.4772681
• Molar Refractivity: 59.8312 cm^3
• Polarizability: 22.029844 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.909

Product Information

• Purity: 95%