1-benzyl-4-(hydroxymethyl)pyrrolidin-2-one

• ChemBase ID: 279401
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: N1(C(=O)CC(C1)CO)Cc1ccccc1
• Canonical SMILES: OCC1CN(C(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C12H15NO2/c14-9-11-6-12(15)13(8-11)7-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2
• InChIKey: KJNWTBGLUKBKME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(hydroxymethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-benzyl-4-(hydroxymethyl)pyrrolidin-2-one
• Synonyms: 1-benzyl-4-(hydroxymethyl)pyrrolidin-2-one

Database IDs

• CAS Number: 96449-69-3
• MDL Number: MFCD10003985
• PubChem SID: 164335311
• PubChem CID: 178824

CALCULATED PROPERTIES

• Acid pKa: 15.4118
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3383908
• LogD (pH = 7.4): 0.33839083
• Log P: 0.33839083
• Molar Refractivity: 58.0687 cm^3
• Polarizability: 22.472088 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.427

Product Information

• Purity: 95%; 98%