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

• ChemBase ID: 35831
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)O)C(CC)C
• Canonical SMILES: CCC(C(N1Cc2c(C1=O)cccc2)C(=O)O)C
• InChI: InChI=1S/C14H17NO3/c1-3-9(2)12(14(17)18)15-8-10-6-4-5-7-11(10)13(15)16/h4-7,9,12H,3,8H2,1-2H3,(H,17,18)
• InChIKey: SDNDNHOVHJTJPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 180923-81-3
• MDL Number: MFCD04367477
• PubChem SID: 160999138
• PubChem CID: 13524618

CALCULATED PROPERTIES

• Acid pKa: 3.7950263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.694263
• LogD (pH = 7.4): -0.86338943
• Log P: 2.401277
• Molar Refractivity: 67.6595 cm^3
• Polarizability: 25.844564 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 138 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%