4-fluoro-5-(4-methylpiperazin-1-yl)benzene-1,2-diamine tetrahydrochloride

• ChemBase ID: 799284
• Molecular Formular: C11H21Cl4FN4
• Molecular Mass: 370.1216432
• Monoisotopic Mass: 368.05043563
• SMILES: Cl.Cl.Cl.Cl.c1(c(cc(c(c1)N1CCN(CC1)C)F)N)N
• Canonical SMILES: CN1CCN(CC1)c1cc(N)c(cc1F)N.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C11H17FN4.4ClH/c1-15-2-4-16(5-3-15)11-7-10(14)9(13)6-8(11)12;;;;/h6-7H,2-5,13-14H2,1H3;4*1H
• InChIKey: QSFFHBCBYVZXFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-5-(4-methylpiperazin-1-yl)benzene-1,2-diamine tetrahydrochloride
• IUPAC Traditional name: 4-fluoro-5-(4-methylpiperazin-1-yl)benzene-1,2-diamine tetrahydrochloride
• Synonyms: 4-fluoro-5-(4-methylpiperazin-1-yl)benzene-1,2-diamine tetrahydrochloride

Database IDs

• CAS Number: 174468-55-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4771904
• LogD (pH = 7.4): 0.13315348
• Log P: 0.41325927
• Molar Refractivity: 66.1539 cm^3
• Polarizability: 23.422398 Å^3
• Polar Surface Area: 58.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%