N-(2,4-dichlorophenyl)pyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 256102
• Molecular Formular: C11H13Cl3N2O
• Molecular Mass: 295.59272
• Monoisotopic Mass: 294.00934609
• SMILES: C(=O)(Nc1c(cc(cc1)Cl)Cl)C1NCCC1.Cl
• Canonical SMILES: O=C(C1CCCN1)Nc1ccc(cc1Cl)Cl.Cl
• InChI: InChI=1S/C11H12Cl2N2O.ClH/c12-7-3-4-9(8(13)6-7)15-11(16)10-2-1-5-14-10;/h3-4,6,10,14H,1-2,5H2,(H,15,16);1H
• InChIKey: LWMKTZXOYYBEJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dichlorophenyl)pyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: N-(2,4-dichlorophenyl)pyrrolidine-2-carboxamide hydrochloride
• Synonyms: N-(2,4-dichlorophenyl)pyrrolidine-2-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD10686757
• PubChem SID: 164312012
• PubChem CID: 42890676

CALCULATED PROPERTIES

• Acid pKa: 12.119727
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.61541456
• LogD (pH = 7.4): 0.53902423
• Log P: 2.54525
• Molar Refractivity: 65.9512 cm^3
• Polarizability: 25.321611 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 2.187

Product Information

• Purity: 95%