4-(piperidine-4-carbonyl)phenol hydrochloride

• ChemBase ID: 258080
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C(=O)(c1ccc(cc1)O)C1CCNCC1.Cl
• Canonical SMILES: O=C(c1ccc(cc1)O)C1CCNCC1.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c14-11-3-1-9(2-4-11)12(15)10-5-7-13-8-6-10;/h1-4,10,13-14H,5-8H2;1H
• InChIKey: YJFSJVQBTORROA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidine-4-carbonyl)phenol hydrochloride
• IUPAC Traditional name: 4-(piperidine-4-carbonyl)phenol hydrochloride
• Synonyms: (4-hydroxyphenyl)(piperidin-4-yl)methanone hydrochloride

Database IDs

• MDL Number: MFCD11505615
• PubChem SID: 164313990
• PubChem CID: 13180305

CALCULATED PROPERTIES

• Acid pKa: 7.764678
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6671821
• LogD (pH = 7.4): -0.27750114
• Log P: 0.18133156
• Molar Refractivity: 58.8733 cm^3
• Polarizability: 22.828096 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 297 - 299°C
• Hydrophobicity(logP): 1.067

Product Information

• Purity: 95%