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

• ChemBase ID: 13095
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: c12c(c(ccc1)N)C(=O)N(C2=O)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1C(=O)c2c(C1=O)c(N)ccc2
• InChI: InChI=1S/C12H12N2O4/c13-8-4-1-3-7-10(8)12(18)14(11(7)17)6-2-5-9(15)16/h1,3-4H,2,5-6,13H2,(H,15,16)
• InChIKey: OEJGABYPZWARAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-amino-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
• IUPAC Traditional name: 4-(4-amino-1,3-dioxoisoindol-2-yl)butanoic acid
• Synonyms: 4-(4-Amino-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-butyric acid

Database IDs

• MDL Number: MFCD00434209
• PubChem SID: 160976402
• PubChem CID: 765474

CALCULATED PROPERTIES

• Acid pKa: 3.8006907
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9705862
• LogD (pH = 7.4): -2.525282
• Log P: 0.7418304
• Molar Refractivity: 64.4509 cm^3
• Polarizability: 23.271059 Å^3
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false