5-(4-methylpiperazin-1-yl)-2-nitroaniline

• ChemBase ID: 40301
• Molecular Formular: C11H16N4O2
• Molecular Mass: 236.27034
• Monoisotopic Mass: 236.12732577
• SMILES: C1CN(CCN1C)c1cc(c(cc1)[N+](=O)[O-])N
• Canonical SMILES: CN1CCN(CC1)c1ccc(c(c1)N)[N+](=O)[O-]
• InChI: InChI=1S/C11H16N4O2/c1-13-4-6-14(7-5-13)9-2-3-11(15(16)17)10(12)8-9/h2-3,8H,4-7,12H2,1H3
• InChIKey: MWLBMGPQZJDFKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylpiperazin-1-yl)-2-nitroaniline
• IUPAC Traditional name: 5-(4-methylpiperazin-1-yl)-2-nitroaniline
• Synonyms: 5-(4-Methylpiperazino)-2-nitroaniline; 5-(4-Methylpiperazin-1-yl)-2-nitrophenylamine; 5-(4-Methylpiperazin-1-yl)-2-nitroaniline

Database IDs

• CAS Number: 23491-48-7
• MDL Number: MFCD00545964
• PubChem SID: 162045064
• PubChem CID: 2760034

CALCULATED PROPERTIES

• Acid pKa: 15.234557
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4182977
• LogD (pH = 7.4): 1.2634653
• Log P: 1.6894674
• Molar Refractivity: 67.5576 cm^3
• Polarizability: 24.492395 Å^3
• Polar Surface Area: 75.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 155 °C; 152-155°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%