3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid

• ChemBase ID: 35830
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)O)C(C)C
• Canonical SMILES: CC(C(N1Cc2c(C1=O)cccc2)C(=O)O)C
• InChI: InChI=1S/C13H15NO3/c1-8(2)11(13(16)17)14-7-9-5-3-4-6-10(9)12(14)15/h3-6,8,11H,7H2,1-2H3,(H,16,17)
• InChIKey: JULAETYRRYJIAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
• IUPAC Traditional name: 3-methyl-2-(1-oxo-3H-isoindol-2-yl)butanoic acid
• Synonyms: 3-methyl-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanoic acid; 3-Methyl-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl) butanoic acid

Database IDs

• MDL Number: MFCD00664642
• PubChem SID: 160999137
• PubChem CID: 2764372

CALCULATED PROPERTIES

• Acid pKa: 3.7173436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1746402
• LogD (pH = 7.4): -1.3417017
• Log P: 1.9567083
• Molar Refractivity: 63.0585 cm^3
• Polarizability: 24.00983 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%