N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide hydrochloride

• ChemBase ID: 243167
• Molecular Formular: C12H16Cl2N2O2
• Molecular Mass: 291.17364
• Monoisotopic Mass: 290.05888312
• SMILES: C(=O)(Nc1cc(ccc1O)Cl)C1CCNCC1.Cl
• Canonical SMILES: O=C(C1CCNCC1)Nc1cc(Cl)ccc1O.Cl
• InChI: InChI=1S/C12H15ClN2O2.ClH/c13-9-1-2-11(16)10(7-9)15-12(17)8-3-5-14-6-4-8;/h1-2,7-8,14,16H,3-6H2,(H,15,17);1H
• InChIKey: VQJPUKDRGDKBFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide hydrochloride
• Synonyms: N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD22578608
• PubChem SID: 164299077
• PubChem CID: 71757187

CALCULATED PROPERTIES

• Acid pKa: 8.239218
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.5202957
• LogD (pH = 7.4): -0.31823868
• Log P: 0.46969834
• Molar Refractivity: 68.1383 cm^3
• Polarizability: 25.864166 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 1.423

Product Information

• Purity: 95%