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

• ChemBase ID: 282678
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: C(=O)(CC1NCCC1)c1ccccc1.Cl
• Canonical SMILES: O=C(c1ccccc1)CC1CCCN1.Cl
• InChI: InChI=1S/C12H15NO.ClH/c14-12(9-11-7-4-8-13-11)10-5-2-1-3-6-10;/h1-3,5-6,11,13H,4,7-9H2;1H
• InChIKey: JIWQJADTDGGFLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441645
• PubChem SID: 180668209
• PubChem CID: 54595465

CALCULATED PROPERTIES

• Acid pKa: 16.011387
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.491904
• LogD (pH = 7.4): -1.1000717
• Log P: 1.7419212
• Molar Refractivity: 56.5057 cm^3
• Polarizability: 22.24027 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 1.911

Product Information

• Purity: 95%