2-chloro-1-{4-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-1-yl}ethan-1-one hydrochloride

• ChemBase ID: 250425
• Molecular Formular: C12H21Cl2N3O3
• Molecular Mass: 326.21944
• Monoisotopic Mass: 325.09599691
• SMILES: C(=O)(N1CCOCC1)CN1CCN(C(=O)CCl)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)CC(=O)N1CCOCC1.Cl
• InChI: InChI=1S/C12H20ClN3O3.ClH/c13-9-11(17)15-3-1-14(2-4-15)10-12(18)16-5-7-19-8-6-16;/h1-10H2;1H
• InChIKey: WCJHDVLNFGHHEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{4-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-1-yl}ethan-1-one hydrochloride
• IUPAC Traditional name: 2-chloro-1-{4-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-1-yl}ethanone hydrochloride
• Synonyms: 4-{[4-(chloroacetyl)piperazin-1-yl]acetyl}morpholine hydrochloride

Database IDs

• MDL Number: MFCD07346351
• PubChem SID: 164306335
• PubChem CID: 16255508

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4623079
• LogD (pH = 7.4): -1.3010771
• Log P: -1.2985804
• Molar Refractivity: 71.8373 cm^3
• Polarizability: 27.952656 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 0.116

Product Information

• Purity: 95%
• Salt Data: HCl