2-chloro-N-[4-(pyrrolidin-1-yl)phenyl]acetamide

• ChemBase ID: 11518
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: N1(c2ccc(NC(=O)CCl)cc2)CCCC1
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C12H15ClN2O/c13-9-12(16)14-10-3-5-11(6-4-10)15-7-1-2-8-15/h3-6H,1-2,7-9H2,(H,14,16)
• InChIKey: FNVRQNQKCUANBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(pyrrolidin-1-yl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(pyrrolidin-1-yl)phenyl]acetamide
• Synonyms: 2-Chloro-N-[4-(1-pyrrolidinyl)phenyl]acetamide

Database IDs

• CAS Number: 251097-15-1
• MDL Number: MFCD00173016
• PubChem SID: 160974825
• PubChem CID: 821972

CALCULATED PROPERTIES

• Acid pKa: 14.8266325
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1921496
• LogD (pH = 7.4): 2.2611861
• Log P: 2.2621412
• Molar Refractivity: 67.6438 cm^3
• Polarizability: 24.813395 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%