2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetic acid

• ChemBase ID: 250170
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: N1(C(=O)CCC1)c1ccc(CC(=O)O)cc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C12H13NO3/c14-11-2-1-7-13(11)10-5-3-9(4-6-10)8-12(15)16/h3-6H,1-2,7-8H2,(H,15,16)
• InChIKey: FAYDWIZOVOAUPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetic acid
• IUPAC Traditional name: [4-(2-oxopyrrolidin-1-yl)phenyl]acetic acid
• Synonyms: [4-(2-oxopyrrolidin-1-yl)phenyl]acetic acid

Database IDs

• MDL Number: MFCD07339530
• PubChem SID: 164306080
• PubChem CID: 7130749

CALCULATED PROPERTIES

• Acid pKa: 4.167821
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.40941235
• LogD (pH = 7.4): -2.1153178
• Log P: 0.9397735
• Molar Refractivity: 58.2398 cm^3
• Polarizability: 22.376108 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 1.374

Product Information

• Purity: 95%