1-[4-(pyrrolidin-3-yloxy)phenyl]ethan-1-one hydrochloride

• ChemBase ID: 47085
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C(=O)(c1ccc(OC2CCNC2)cc1)C.Cl
• Canonical SMILES: CC(=O)c1ccc(cc1)OC1CNCC1.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c1-9(14)10-2-4-11(5-3-10)15-12-6-7-13-8-12;/h2-5,12-13H,6-8H2,1H3;1H
• InChIKey: XYGKLRXZPVLGPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(pyrrolidin-3-yloxy)phenyl]ethan-1-one hydrochloride
• IUPAC Traditional name: 1-[4-(pyrrolidin-3-yloxy)phenyl]ethanone hydrochloride
• Synonyms: 1-[4-(3-Pyrrolidinyloxy)phenyl]-1-ethanone hydrochloride

Database IDs

• MDL Number: MFCD13560969
• PubChem SID: 162051848
• PubChem CID: 56830982

CALCULATED PROPERTIES

• Acid pKa: 16.271091
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2695189
• LogD (pH = 7.4): -1.6963835
• Log P: 0.9570205
• Molar Refractivity: 58.215 cm^3
• Polarizability: 22.900167 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false