5-(3-chlorophenyl)-4-(hydroxymethyl)-1-methylpyrrolidin-2-one

• ChemBase ID: 277188
• Molecular Formular: C12H14ClNO2
• Molecular Mass: 239.69806
• Monoisotopic Mass: 239.07130637
• SMILES: N1(C(=O)CC(C1c1cc(Cl)ccc1)CO)C
• Canonical SMILES: OCC1CC(=O)N(C1c1cccc(c1)Cl)C
• InChI: InChI=1S/C12H14ClNO2/c1-14-11(16)6-9(7-15)12(14)8-3-2-4-10(13)5-8/h2-5,9,12,15H,6-7H2,1H3
• InChIKey: XYPXKAUXYJTSMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chlorophenyl)-4-(hydroxymethyl)-1-methylpyrrolidin-2-one
• IUPAC Traditional name: 5-(3-chlorophenyl)-4-(hydroxymethyl)-1-methylpyrrolidin-2-one
• Synonyms: 5-(3-chlorophenyl)-4-(hydroxymethyl)-1-methylpyrrolidin-2-one

Database IDs

• MDL Number: MFCD19686352
• PubChem SID: 164333098
• PubChem CID: 54594537

CALCULATED PROPERTIES

• Acid pKa: 15.391347
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0022025
• LogD (pH = 7.4): 1.0022025
• Log P: 1.0022025
• Molar Refractivity: 62.5437 cm^3
• Polarizability: 24.359955 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 1.081

Product Information

• Purity: 95%