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

• ChemBase ID: 253900
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: N1(C(=O)C(Cl)C)CCN(c2c(O)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1O)C(Cl)C
• InChI: InChI=1S/C13H17ClN2O2/c1-10(14)13(18)16-8-6-15(7-9-16)11-4-2-3-5-12(11)17/h2-5,10,17H,6-9H2,1H3
• InChIKey: NSASSQITGUVWTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(2-hydroxyphenyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(2-hydroxyphenyl)piperazin-1-yl]propan-1-one
• Synonyms: 2-chloro-1-[4-(2-hydroxyphenyl)piperazin-1-yl]propan-1-one

Database IDs

• MDL Number: MFCD13204814
• PubChem SID: 164309810
• PubChem CID: 54592434

CALCULATED PROPERTIES

• Acid pKa: 10.198195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9575374
• LogD (pH = 7.4): 1.9571544
• Log P: 1.9578463
• Molar Refractivity: 72.0359 cm^3
• Polarizability: 27.29769 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.602

Product Information

• Purity: 95%