4-(hydroxymethyl)-1-methyl-5-(thiophen-2-yl)pyrrolidin-2-one

• ChemBase ID: 277374
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: N1(C(=O)CC(C1c1sccc1)CO)C
• Canonical SMILES: OCC1CC(=O)N(C1c1cccs1)C
• InChI: InChI=1S/C10H13NO2S/c1-11-9(13)5-7(6-12)10(11)8-3-2-4-14-8/h2-4,7,10,12H,5-6H2,1H3
• InChIKey: RTHQEAACQDKXIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1-methyl-5-(thiophen-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(hydroxymethyl)-1-methyl-5-(thiophen-2-yl)pyrrolidin-2-one
• Synonyms: 4-(hydroxymethyl)-1-methyl-5-(thiophen-2-yl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD19686430
• PubChem SID: 164333284
• PubChem CID: 53612877

CALCULATED PROPERTIES

• Acid pKa: 15.389902
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31103915
• LogD (pH = 7.4): 0.31103927
• Log P: 0.31103927
• Molar Refractivity: 54.6288 cm^3
• Polarizability: 21.16665 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.014

Product Information

• Purity: 95%