4-(5-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid

• ChemBase ID: 251492
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1C(=O)c2c(C1=O)cc(cc2)C
• InChI: InChI=1S/C13H13NO4/c1-8-4-5-9-10(7-8)13(18)14(12(9)17)6-2-3-11(15)16/h4-5,7H,2-3,6H2,1H3,(H,15,16)
• InChIKey: BDSMNQDETIUHRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
• IUPAC Traditional name: 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoic acid
• Synonyms: 4-(5-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoic acid

Database IDs

• MDL Number: MFCD01655156
• PubChem SID: 164307402
• PubChem CID: 686287

CALCULATED PROPERTIES

• Acid pKa: 3.621117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44080475
• LogD (pH = 7.4): -1.9013757
• Log P: 1.4341778
• Molar Refractivity: 64.7917 cm^3
• Polarizability: 23.853937 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 1.972

Product Information

• Purity: 95%