5-bromo-2-(4-methylpiperazin-1-yl)aniline dihydrochloride

• ChemBase ID: 255128
• Molecular Formular: C11H18BrCl2N3
• Molecular Mass: 343.09072
• Monoisotopic Mass: 341.00611495
• SMILES: N1(c2c(cc(cc2)Br)N)CCN(CC1)C.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1N)Br.Cl.Cl
• InChI: InChI=1S/C11H16BrN3.2ClH/c1-14-4-6-15(7-5-14)11-3-2-9(12)8-10(11)13;;/h2-3,8H,4-7,13H2,1H3;2*1H
• InChIKey: JUSUKAVMVOVSEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(4-methylpiperazin-1-yl)aniline dihydrochloride
• IUPAC Traditional name: 5-bromo-2-(4-methylpiperazin-1-yl)aniline dihydrochloride
• Synonyms: 5-bromo-2-(4-methylpiperazin-1-yl)aniline dihydrochloride

Database IDs

• MDL Number: MFCD09971443
• PubChem SID: 164311038
• PubChem CID: 43810543

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35822368
• LogD (pH = 7.4): 1.3603702
• Log P: 1.868236
• Molar Refractivity: 68.8599 cm^3
• Polarizability: 25.351135 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 1.494

Product Information

• Purity: 95%