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

• ChemBase ID: 236330
• Molecular Formular: C10H18ClNO
• Molecular Mass: 203.70902
• Monoisotopic Mass: 203.10769188
• SMILES: C1(C(=O)CCCC1)C1NCCC1.Cl
• Canonical SMILES: O=C1CCCCC1C1CCCN1.Cl
• InChI: InChI=1S/C10H17NO.ClH/c12-10-6-2-1-4-8(10)9-5-3-7-11-9;/h8-9,11H,1-7H2;1H
• InChIKey: IZSZOJDRHOTPKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196568
• PubChem SID: 164292240
• PubChem CID: 71755692

CALCULATED PROPERTIES

• Acid pKa: 19.809574
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6977291
• LogD (pH = 7.4): -1.5299407
• Log P: 1.5416725
• Molar Refractivity: 48.2399 cm^3
• Polarizability: 19.28913 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 0.978

Product Information

• Purity: 95%