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

• ChemBase ID: 143914
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: CC(=O)c1cccc(c1)N1CCCC1.Cl
• Canonical SMILES: CC(=O)c1cccc(c1)N1CCCC1.Cl
• InChI: InChI=1S/C12H15NO.ClH/c1-10(14)11-5-4-6-12(9-11)13-7-2-3-8-13;/h4-6,9H,2-3,7-8H2,1H3;1H
• InChIKey: HUBSZODZYHWXFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(pyrrolidin-1-yl)phenyl]ethan-1-one hydrochloride
• IUPAC Traditional name: 1-[3-(pyrrolidin-1-yl)phenyl]ethanone hydrochloride
• Synonyms: 1-(3-Pyrrolidin-1-ylphenyl)ethanone hydrochloride

Database IDs

• MDL Number: MFCD13186217
• PubChem SID: 162238131
• PubChem CID: 50944154

CALCULATED PROPERTIES

• Acid pKa: 16.130568
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0303533
• LogD (pH = 7.4): 2.0445507
• Log P: 2.0447347
• Molar Refractivity: 58.4304 cm^3
• Polarizability: 21.84372 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C12H16ClNO

DETAILS

Sigma Aldrich - CBR00848

Other Notes
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Legal Information
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