(5R)-1-benzyl-5-(hydroxymethyl)pyrrolidin-2-one

• ChemBase ID: 295126
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C(c1ccccc1)N1C(=O)CC[C@@H]1CO
• Canonical SMILES: OC[C@H]1CCC(=O)N1Cc1ccccc1
• InChI: InChI=1S/C12H15NO2/c14-9-11-6-7-12(15)13(11)8-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2/t11-/m1/s1
• InChIKey: OECBQTBLDLREAV-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-1-benzyl-5-(hydroxymethyl)pyrrolidin-2-one
• IUPAC Traditional name: (5R)-1-benzyl-5-(hydroxymethyl)pyrrolidin-2-one
• Synonyms: (R)-1-Benzyl-5-hydroxymethyl-2-pyrrolidinone

Database IDs

• CAS Number: 116041-30-6
• PubChem SID: 180680657
• PubChem CID: 40428882

CALCULATED PROPERTIES

• Acid pKa: 15.093086
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7382049
• LogD (pH = 7.4): 0.73820496
• Log P: 0.73820496
• Molar Refractivity: 57.7297 cm^3
• Polarizability: 22.472086 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%