2-chloro-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethan-1-one hydrochloride

• ChemBase ID: 250416
• Molecular Formular: C12H16Cl2N2O2
• Molecular Mass: 291.17364
• Monoisotopic Mass: 290.05888312
• SMILES: N1(C(=O)CCl)CCN(c2ccc(cc2)O)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1ccc(cc1)O.Cl
• InChI: InChI=1S/C12H15ClN2O2.ClH/c13-9-12(17)15-7-5-14(6-8-15)10-1-3-11(16)4-2-10;/h1-4,16H,5-9H2;1H
• InChIKey: QMSYAYGHZHCIHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethan-1-one hydrochloride
• IUPAC Traditional name: 2-chloro-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone hydrochloride
• Synonyms: 4-[4-(chloroacetyl)piperazin-1-yl]phenol hydrochloride

Database IDs

• MDL Number: MFCD07352298
• PubChem SID: 164306326
• PubChem CID: 16258769

CALCULATED PROPERTIES

• Acid pKa: 10.298346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.359358
• LogD (pH = 7.4): 1.3881229
• Log P: 1.3890821
• Molar Refractivity: 67.542 cm^3
• Polarizability: 25.462662 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 0.073

Product Information

• Purity: 95%
• Salt Data: HCl