2-amino-2-phenyl-1-(pyrrolidin-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 260313
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: C(=O)(N1CCCC1)C(c1ccccc1)N.Cl
• Canonical SMILES: NC(C(=O)N1CCCC1)c1ccccc1.Cl
• InChI: InChI=1S/C12H16N2O.ClH/c13-11(10-6-2-1-3-7-10)12(15)14-8-4-5-9-14;/h1-3,6-7,11H,4-5,8-9,13H2;1H
• InChIKey: PYKOTXMFKSASFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-phenyl-1-(pyrrolidin-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-2-phenyl-1-(pyrrolidin-1-yl)ethanone hydrochloride
• Synonyms: 2-amino-2-phenyl-1-(pyrrolidin-1-yl)ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD12197170
• PubChem SID: 164316223
• PubChem CID: 45791546

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3355702
• LogD (pH = 7.4): 0.33806664
• Log P: 0.83516085
• Molar Refractivity: 59.5179 cm^3
• Polarizability: 23.381645 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 2.133

Product Information

• Purity: 95%