2-(2-chloro-4-methylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride

• ChemBase ID: 279033
• Molecular Formular: C14H20Cl2N2O2
• Molecular Mass: 319.2268
• Monoisotopic Mass: 318.09018325
• SMILES: C(=O)(N1CCNCC1)C(Oc1c(cc(cc1)C)Cl)C.Cl
• Canonical SMILES: Cc1ccc(c(c1)Cl)OC(C(=O)N1CCNCC1)C.Cl
• InChI: InChI=1S/C14H19ClN2O2.ClH/c1-10-3-4-13(12(15)9-10)19-11(2)14(18)17-7-5-16-6-8-17;/h3-4,9,11,16H,5-8H2,1-2H3;1H
• InChIKey: QUPZSKMIBKLIPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-methylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 2-(2-chloro-4-methylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride
• Synonyms: 2-(2-chloro-4-methylphenoxy)-1-(piperazin-1-yl)propan-1-one hydrochloride

Database IDs

• MDL Number: MFCD20233583
• PubChem SID: 164334943
• PubChem CID: 54595106

CALCULATED PROPERTIES

• Acid pKa: 17.265984
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19050375
• LogD (pH = 7.4): 1.5235274
• Log P: 2.0842693
• Molar Refractivity: 75.3167 cm^3
• Polarizability: 29.563679 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.789

Product Information

• Purity: 95%