5-methyl-2-(2-oxopyrrolidin-1-yl)benzoic acid

• ChemBase ID: 273545
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: c1(c(N2C(=O)CCC2)ccc(c1)C)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)C(=O)O)N1CCCC1=O
• InChI: InChI=1S/C12H13NO3/c1-8-4-5-10(9(7-8)12(15)16)13-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,15,16)
• InChIKey: QRLUZUUCMRSYKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(2-oxopyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 5-methyl-2-(2-oxopyrrolidin-1-yl)benzoic acid
• Synonyms: 5-methyl-2-(2-oxopyrrolidin-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD11127759
• PubChem SID: 164329455
• PubChem CID: 28370403

CALCULATED PROPERTIES

• Acid pKa: 3.5215273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49793968
• LogD (pH = 7.4): -1.8958147
• Log P: 1.4730295
• Molar Refractivity: 59.2296 cm^3
• Polarizability: 22.278332 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.794

Product Information

• Purity: 95%