1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 256110
• Molecular Formular: C12H11Cl2NO3
• Molecular Mass: 288.12664
• Monoisotopic Mass: 287.01159858
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)Cl)C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H11Cl2NO3/c13-8-4-3-7(6-9(8)14)11(16)15-5-1-2-10(15)12(17)18/h3-4,6,10H,1-2,5H2,(H,17,18)
• InChIKey: ZHVCKMSAEWCLOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD02324862
• PubChem SID: 164312020
• PubChem CID: 333136

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.8748945
• Log P: 2.5750647
• Molar Refractivity: 67.9103 cm^3
• Polarizability: 26.088829 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.1737266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2730832

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 2.552

Product Information

• Purity: 95%