5-amino-2-(4-methylpiperazin-1-yl)benzamide

• ChemBase ID: 16063
• Molecular Formular: C12H18N4O
• Molecular Mass: 234.29752
• Monoisotopic Mass: 234.14806122
• SMILES: c1(c(N2CCN(CC2)C)ccc(c1)N)C(=O)N
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1C(=O)N)N
• InChI: InChI=1S/C12H18N4O/c1-15-4-6-16(7-5-15)11-3-2-9(13)8-10(11)12(14)17/h2-3,8H,4-7,13H2,1H3,(H2,14,17)
• InChIKey: XDZHYARMBAYMOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(4-methylpiperazin-1-yl)benzamide
• IUPAC Traditional name: 5-amino-2-(4-methylpiperazin-1-yl)benzamide
• Synonyms: 5-Amino-2-(4-methyl-piperazin-1-yl)-benzamide; 5-amino-2-(4-methylpiperazin-1-yl)benzamide

Database IDs

• MDL Number: MFCD06799748
• PubChem SID: 160979370
• PubChem CID: 3151054

CALCULATED PROPERTIES

• Acid pKa: 14.938597
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2978325
• LogD (pH = 7.4): -0.5413463
• Log P: -0.049876407
• Molar Refractivity: 70.3155 cm^3
• Polarizability: 25.446411 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false