2-chloro-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]ethan-1-one hydrochloride

• ChemBase ID: 278364
• Molecular Formular: C15H20Cl2N2O2
• Molecular Mass: 331.2375
• Monoisotopic Mass: 330.09018325
• SMILES: N1(C(=O)CCl)CCN(Cc2cc3c(OCC3)cc2)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)Cc1ccc2c(c1)CCO2.Cl
• InChI: InChI=1S/C15H19ClN2O2.ClH/c16-10-15(19)18-6-4-17(5-7-18)11-12-1-2-14-13(9-12)3-8-20-14;/h1-2,9H,3-8,10-11H2;1H
• InChIKey: XKEJRVBZAQVKOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]ethan-1-one hydrochloride
• IUPAC Traditional name: 2-chloro-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]ethanone hydrochloride
• Synonyms: 2-chloro-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD19982556
• PubChem SID: 164334274
• PubChem CID: 54594864

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.680001
• LogD (pH = 7.4): 1.3850408
• Log P: 1.4082175
• Molar Refractivity: 79.448 cm^3
• Polarizability: 30.610615 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.137

Product Information

• Purity: 95%