1-(1-benzofuran-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one dihydrochloride

• ChemBase ID: 246228
• Molecular Formular: C16H22Cl2N2O2
• Molecular Mass: 345.26408
• Monoisotopic Mass: 344.10583331
• SMILES: c1(oc2c(c1)cccc2)C(=O)CCN1CCN(CC1)C.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)CCC(=O)c1cc2c(o1)cccc2.Cl.Cl
• InChI: InChI=1S/C16H20N2O2.2ClH/c1-17-8-10-18(11-9-17)7-6-14(19)16-12-13-4-2-3-5-15(13)20-16;;/h2-5,12H,6-11H2,1H3;2*1H
• InChIKey: MAXYTEWFGCDPHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one dihydrochloride
• IUPAC Traditional name: 1-(1-benzofuran-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one dihydrochloride
• Synonyms: 1-(1-benzofuran-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one dihydrochloride

Database IDs

• MDL Number: MFCD23144255
• PubChem SID: 164302138
• PubChem CID: 71757920

CALCULATED PROPERTIES

• Acid pKa: 13.847953
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.60204834
• LogD (pH = 7.4): 1.1052448
• Log P: 1.5856487
• Molar Refractivity: 79.3579 cm^3
• Polarizability: 31.843903 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.481

Product Information

• Purity: 95%