2-chloro-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 117793
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: N1(C(=O)CCl)CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1cccc(c1)OC
• InChI: InChI=1S/C13H17ClN2O2/c1-18-12-4-2-3-11(9-12)15-5-7-16(8-6-15)13(17)10-14/h2-4,9H,5-8,10H2,1H3
• InChIKey: RPIUVSKDSUONAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-4-(3-methoxyphenyl)piperazine

Database IDs

• MDL Number: MFCD09755953
• PubChem SID: 162102530
• PubChem CID: 14873492

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5346409
• LogD (pH = 7.4): 1.534972
• Log P: 1.5349761
• Molar Refractivity: 72.0243 cm^3
• Polarizability: 27.365185 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.34

Product Information

• Purity: 95+%