2-(pyrrolidin-2-yl)cyclopentan-1-one hydrochloride

• ChemBase ID: 244871
• Molecular Formular: C9H16ClNO
• Molecular Mass: 189.68244
• Monoisotopic Mass: 189.09204182
• SMILES: C1(C(=O)CCC1)C1NCCC1.Cl
• Canonical SMILES: O=C1CCCC1C1CCCN1.Cl
• InChI: InChI=1S/C9H15NO.ClH/c11-9-5-1-3-7(9)8-4-2-6-10-8;/h7-8,10H,1-6H2;1H
• InChIKey: FDFNUOYBJWAVSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-2-yl)cyclopentan-1-one hydrochloride
• IUPAC Traditional name: 2-(pyrrolidin-2-yl)cyclopentan-1-one hydrochloride
• Synonyms: 2-(pyrrolidin-2-yl)cyclopentan-1-one hydrochloride

Database IDs

• MDL Number: MFCD22741265
• PubChem SID: 164300781
• PubChem CID: 71757603

CALCULATED PROPERTIES

• Acid pKa: 19.67114
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1422977
• LogD (pH = 7.4): -1.9745067
• Log P: 1.0971038
• Molar Refractivity: 43.6389 cm^3
• Polarizability: 17.446566 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.419

Product Information

• Purity: 95%