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

• ChemBase ID: 284044
• Molecular Formular: C10H9ClN2O3
• Molecular Mass: 240.64306
• Monoisotopic Mass: 240.03016984
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)O)ccc1Cl
• Canonical SMILES: O=C1NCCN1c1cc(ccc1Cl)C(=O)O
• InChI: InChI=1S/C10H9ClN2O3/c11-7-2-1-6(9(14)15)5-8(7)13-4-3-12-10(13)16/h1-2,5H,3-4H2,(H,12,16)(H,14,15)
• InChIKey: ZTGRIBGFGIRUEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11167843
• PubChem SID: 180669575
• PubChem CID: 28740428

CALCULATED PROPERTIES

• Acid pKa: 3.9353354
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5164002
• LogD (pH = 7.4): -2.139722
• Log P: 1.0552554
• Molar Refractivity: 57.7023 cm^3
• Polarizability: 21.811914 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290 - 292°C
• Hydrophobicity(logP): 1.62

Product Information

• Purity: 95%