4-chloro-3-(2-oxopyrrolidin-1-yl)benzoic acid

• ChemBase ID: 249994
• Molecular Formular: C11H10ClNO3
• Molecular Mass: 239.655
• Monoisotopic Mass: 239.03492087
• SMILES: N1(c2cc(C(=O)O)ccc2Cl)C(=O)CCC1
• Canonical SMILES: O=C1CCCN1c1cc(ccc1Cl)C(=O)O
• InChI: InChI=1S/C11H10ClNO3/c12-8-4-3-7(11(15)16)6-9(8)13-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,15,16)
• InChIKey: TUWHJTBVTPKIKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoic acid
• Synonyms: 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD07329910
• PubChem SID: 164305904
• PubChem CID: 4962848

CALCULATED PROPERTIES

• Acid pKa: 3.9386594
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0048029684
• LogD (pH = 7.4): -1.6295369
• Log P: 1.5636528
• Molar Refractivity: 58.9932 cm^3
• Polarizability: 22.468052 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 288 - 290°C
• Hydrophobicity(logP): 2.396

Product Information

• Purity: 95%