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

• ChemBase ID: 250415
• Molecular Formular: C13H18Cl2N2O2
• Molecular Mass: 305.20022
• Monoisotopic Mass: 304.07453319
• SMILES: N1(C(=O)CCl)CCN(c2c(OC)cccc2)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1ccccc1OC.Cl
• InChI: InChI=1S/C13H17ClN2O2.ClH/c1-18-12-5-3-2-4-11(12)15-6-8-16(9-7-15)13(17)10-14;/h2-5H,6-10H2,1H3;1H
• InChIKey: GNRWAILGJSRARF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21057-39-6
• MDL Number: MFCD07837252
• PubChem SID: 164306325
• PubChem CID: 16263070

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5347468
• LogD (pH = 7.4): 1.5349733
• Log P: 1.5349761
• Molar Refractivity: 72.0243 cm^3
• Polarizability: 27.366138 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.763

Product Information

• Purity: 95%
• Salt Data: HCl