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

• ChemBase ID: 40086
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)O)CC(C)C
• Canonical SMILES: CC(CC(N1Cc2c(C1=O)cccc2)C(=O)O)C
• InChI: InChI=1S/C14H17NO3/c1-9(2)7-12(14(17)18)15-8-10-5-3-4-6-11(10)13(15)16/h3-6,9,12H,7-8H2,1-2H3,(H,17,18)
• InChIKey: FBKXGYIYIKDCSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanoic acid
• IUPAC Traditional name: 4-methyl-2-(1-oxo-3H-isoindol-2-yl)pentanoic acid
• Synonyms: 4-Methyl-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-pentanoic acid; 4-methyl-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanoic acid

Database IDs

• MDL Number: MFCD02082683
• PubChem SID: 162044849
• PubChem CID: 2768008

CALCULATED PROPERTIES

• Acid pKa: 3.7987232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61988693
• LogD (pH = 7.4): -0.93964875
• Log P: 2.3233232
• Molar Refractivity: 67.7365 cm^3
• Polarizability: 25.844566 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 188 °C; 185-188°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%