3-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoic acid

• ChemBase ID: 31311
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: N1(C(=O)CC(C1=O)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: CC1CC(=O)N(C1=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H11NO4/c1-7-5-10(14)13(11(7)15)9-4-2-3-8(6-9)12(16)17/h2-4,6-7H,5H2,1H3,(H,16,17)
• InChIKey: XYGODKUTURWIHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoic acid
• Synonyms: 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoic acid; 3-(3-Methyl-2,5-dioxo-pyrrolidin-1-yl)-benzoic acid

Database IDs

• MDL Number: MFCD04969729
• PubChem SID: 160994618
• PubChem CID: 6485371

CALCULATED PROPERTIES

• Acid pKa: 3.893145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5235716
• LogD (pH = 7.4): -2.1283875
• Log P: 1.0887321
• Molar Refractivity: 58.7864 cm^3
• Polarizability: 22.469452 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.545

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%