ethyl 2-(3-chloropyridin-2-yl)-5-oxopyrazolidine-3-carboxylate

• ChemBase ID: 271534
• Molecular Formular: C11H12ClN3O3
• Molecular Mass: 269.68428
• Monoisotopic Mass: 269.05671894
• SMILES: N1(C(CC(=O)N1)C(=O)OCC)c1ncccc1Cl
• Canonical SMILES: CCOC(=O)C1CC(=O)NN1c1ncccc1Cl
• InChI: InChI=1S/C11H12ClN3O3/c1-2-18-11(17)8-6-9(16)14-15(8)10-7(12)4-3-5-13-10/h3-5,8H,2,6H2,1H3,(H,14,16)
• InChIKey: GWGIBEMOOVJUPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-chloropyridin-2-yl)-5-oxopyrazolidine-3-carboxylate
• IUPAC Traditional name: ethyl 2-(3-chloropyridin-2-yl)-5-oxopyrazolidine-3-carboxylate
• Synonyms: ethyl 2-(3-chloropyridin-2-yl)-5-oxopyrazolidine-3-carboxylate

Database IDs

• MDL Number: MFCD09955581
• PubChem SID: 164327444
• PubChem CID: 22280352

CALCULATED PROPERTIES

• Acid pKa: 9.769889
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2300876
• LogD (pH = 7.4): 1.2289994
• Log P: 1.2306441
• Molar Refractivity: 74.4011 cm^3
• Polarizability: 24.892685 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.506

Product Information

• Purity: 95%