2-(piperazine-1-carbonyl)phenol hydrochloride

• ChemBase ID: 256991
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: C(=O)(c1c(O)cccc1)N1CCNCC1.Cl
• Canonical SMILES: Oc1ccccc1C(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C11H14N2O2.ClH/c14-10-4-2-1-3-9(10)11(15)13-7-5-12-6-8-13;/h1-4,12,14H,5-8H2;1H
• InChIKey: PBKANCGPTBVSRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazine-1-carbonyl)phenol hydrochloride
• IUPAC Traditional name: 2-(piperazine-1-carbonyl)phenol hydrochloride
• Synonyms: 2-(piperazin-1-ylcarbonyl)phenol hydrochloride

Database IDs

• MDL Number: MFCD11099545
• PubChem SID: 164312901
• PubChem CID: 42933706

CALCULATED PROPERTIES

• Acid pKa: 8.333705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.179288
• LogD (pH = 7.4): 0.47013465
• Log P: 0.6561248
• Molar Refractivity: 57.6661 cm^3
• Polarizability: 21.934452 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 0.632

Product Information

• Purity: 95%