4-(piperazine-1-carbonyl)phenol hydrochloride

• ChemBase ID: 255483
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: C(=O)(N1CCNCC1)c1ccc(cc1)O.Cl
• Canonical SMILES: O=C(c1ccc(cc1)O)N1CCNCC1.Cl
• InChI: InChI=1S/C11H14N2O2.ClH/c14-10-3-1-9(2-4-10)11(15)13-7-5-12-6-8-13;/h1-4,12,14H,5-8H2;1H
• InChIKey: INPKAZCIHAEANI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazine-1-carbonyl)phenol hydrochloride
• IUPAC Traditional name: 4-(piperazine-1-carbonyl)phenol hydrochloride
• Synonyms: 4-(piperazin-1-ylcarbonyl)phenol hydrochloride

Database IDs

• MDL Number: MFCD09971598
• PubChem SID: 164311393
• PubChem CID: 42933705

CALCULATED PROPERTIES

• Acid pKa: 8.54998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8362461
• LogD (pH = 7.4): -0.15713252
• Log P: 0.09014847
• Molar Refractivity: 57.6661 cm^3
• Polarizability: 21.931824 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 0.632

Product Information

• Purity: 95%