2-chloro-N-[2-(pyrrolidin-1-yl)phenyl]acetamide

• ChemBase ID: 251330
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: N1(c2c(NC(=O)CCl)cccc2)CCCC1
• Canonical SMILES: ClCC(=O)Nc1ccccc1N1CCCC1
• InChI: InChI=1S/C12H15ClN2O/c13-9-12(16)14-10-5-1-2-6-11(10)15-7-3-4-8-15/h1-2,5-6H,3-4,7-9H2,(H,14,16)
• InChIKey: HKAGMUKUGRWHBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(pyrrolidin-1-yl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(pyrrolidin-1-yl)phenyl]acetamide
• Synonyms: 2-chloro-N-(2-pyrrolidin-1-ylphenyl)acetamide

Database IDs

• MDL Number: MFCD06761240
• PubChem SID: 164307240
• PubChem CID: 7022148

CALCULATED PROPERTIES

• Acid pKa: 13.207557
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2536874
• LogD (pH = 7.4): 2.2620332
• Log P: 2.2621412
• Molar Refractivity: 67.6438 cm^3
• Polarizability: 24.815086 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.573

Product Information

• Purity: 95%