1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-chloroethan-1-one hydrochloride

• ChemBase ID: 250417
• Molecular Formular: C14H18Cl2N2O3
• Molecular Mass: 333.21032
• Monoisotopic Mass: 332.06944781
• SMILES: N1(C(=O)CCl)CCN(Cc2cc3c(OCO3)cc2)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C14H17ClN2O3.ClH/c15-8-14(18)17-5-3-16(4-6-17)9-11-1-2-12-13(7-11)20-10-19-12;/h1-2,7H,3-6,8-10H2;1H
• InChIKey: OYOSJIIJYGWWRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-chloroethan-1-one hydrochloride
• IUPAC Traditional name: 1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-chloroethanone hydrochloride
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-(chloroacetyl)piperazine hydrochloride

Database IDs

• CAS Number: 38740-33-9
• MDL Number: MFCD00711750
• PubChem SID: 164306327
• PubChem CID: 16263071

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.694371
• LogD (pH = 7.4): 1.1392287
• Log P: 1.1492338
• Molar Refractivity: 75.4421 cm^3
• Polarizability: 29.559175 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 1.648

Product Information

• Purity: 95%
• Salt Data: HCl