4-amino-1-(2-phenoxyethyl)pyrrolidin-2-one hydrochloride

• ChemBase ID: 279170
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: C1(=O)N(CC(C1)N)CCOc1ccccc1.Cl
• Canonical SMILES: NC1CN(C(=O)C1)CCOc1ccccc1.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/c13-10-8-12(15)14(9-10)6-7-16-11-4-2-1-3-5-11;/h1-5,10H,6-9,13H2;1H
• InChIKey: IQICPMLBHPSSTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(2-phenoxyethyl)pyrrolidin-2-one hydrochloride
• IUPAC Traditional name: 4-amino-1-(2-phenoxyethyl)pyrrolidin-2-one hydrochloride
• Synonyms: 4-amino-1-(2-phenoxyethyl)pyrrolidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD20233611
• PubChem SID: 164335080
• PubChem CID: 54595173

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6234894
• LogD (pH = 7.4): -1.263291
• Log P: 0.26223844
• Molar Refractivity: 60.5718 cm^3
• Polarizability: 24.059986 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 1.703

Product Information

• Purity: 95%