4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid

• ChemBase ID: 34316
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C12H11NO4/c14-10(15)6-3-7-13-11(16)8-4-1-2-5-9(8)12(13)17/h1-2,4-5H,3,6-7H2,(H,14,15)
• InChIKey: HMKSXJBFBVGLJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
• IUPAC Traditional name: 4-phthalimidobutyric acid
• Synonyms: 4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl) butanoic acid; 4-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)butanoic acid; 4-(Phthalimid-1-yl)butanoic acid; 4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoic acid; 4-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-butyric acid

Database IDs

• CAS Number: 3130-75-4
• MDL Number: MFCD00196079
• PubChem SID: 160997623
• PubChem CID: 18411

CALCULATED PROPERTIES

• Acid pKa: 3.6764703
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.90078044
• LogD (pH = 7.4): -2.394044
• Log P: 0.92075634
• Molar Refractivity: 59.7505 cm^3
• Polarizability: 22.10222 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121 °C; 119-121°C; 96 - 98°C
• Partition Coefficient: 1.106
• Hydrophobicity(logP): 1.473

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%