1-(piperidin-2-yl)propan-1-one hydrochloride

• ChemBase ID: 274363
• Molecular Formular: C8H16ClNO
• Molecular Mass: 177.67174
• Monoisotopic Mass: 177.09204182
• SMILES: N1C(C(=O)CC)CCCC1.Cl
• Canonical SMILES: CCC(=O)C1CCCCN1.Cl
• InChI: InChI=1S/C8H15NO.ClH/c1-2-8(10)7-5-3-4-6-9-7;/h7,9H,2-6H2,1H3;1H
• InChIKey: BIMXDDQPQDYNNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-2-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 1-(piperidin-2-yl)propan-1-one hydrochloride
• Synonyms: 1-(piperidin-2-yl)propan-1-one hydrochloride

Database IDs

• MDL Number: MFCD18838788
• PubChem SID: 164330273
• PubChem CID: 54593135

CALCULATED PROPERTIES

• Acid pKa: 17.958574
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.50757
• LogD (pH = 7.4): 0.12118703
• Log P: 1.3775886
• Molar Refractivity: 40.8433 cm^3
• Polarizability: 16.334124 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): 1.088

Product Information

• Purity: 95%