1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 256092
• Molecular Formular: C12H11Cl2NO3
• Molecular Mass: 288.12664
• Monoisotopic Mass: 287.01159858
• SMILES: C(=O)(N1C(C(=O)O)CCC1)c1c(ccc(c1)Cl)Cl
• Canonical SMILES: OC(=O)C1CCCN1C(=O)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C12H11Cl2NO3/c13-7-3-4-9(14)8(6-7)11(16)15-5-1-2-10(15)12(17)18/h3-4,6,10H,1-2,5H2,(H,17,18)
• InChIKey: LGRKNIDHLFRYIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09805454
• PubChem SID: 164312002
• PubChem CID: 20113994

CALCULATED PROPERTIES

• Acid pKa: 3.1881347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28661788
• LogD (pH = 7.4): -0.8724449
• Log P: 2.5750647
• Molar Refractivity: 67.9103 cm^3
• Polarizability: 26.070778 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 2.672

Product Information

• Purity: 95%