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

• ChemBase ID: 258075
• Molecular Formular: C12H15Cl2NO
• Molecular Mass: 260.1596
• Monoisotopic Mass: 259.05306947
• SMILES: C(=O)(c1c(Cl)cccc1)CN1CCCC1.Cl
• Canonical SMILES: O=C(c1ccccc1Cl)CN1CCCC1.Cl
• InChI: InChI=1S/C12H14ClNO.ClH/c13-11-6-2-1-5-10(11)12(15)9-14-7-3-4-8-14;/h1-2,5-6H,3-4,7-9H2;1H
• InChIKey: DMLMRFDJHOVQBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09277071
• PubChem SID: 164313985
• PubChem CID: 16242162

CALCULATED PROPERTIES

• Acid pKa: 16.545488
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6695913
• LogD (pH = 7.4): 2.4067698
• Log P: 2.432234
• Molar Refractivity: 62.2356 cm^3
• Polarizability: 24.103174 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 2.761

Product Information

• Purity: 95%