4-(4-methylpiperazin-1-yl)-3-nitrobenzoic acid

• ChemBase ID: 39769
• Molecular Formular: C12H15N3O4
• Molecular Mass: 265.2652
• Monoisotopic Mass: 265.10625598
• SMILES: c1(c(N2CCN(CC2)C)ccc(c1)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C12H15N3O4/c1-13-4-6-14(7-5-13)10-3-2-9(12(16)17)8-11(10)15(18)19/h2-3,8H,4-7H2,1H3,(H,16,17)
• InChIKey: OELXEJIGVMEIJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazin-1-yl)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(4-methylpiperazin-1-yl)-3-nitrobenzoic acid
• Synonyms: 4-(4-Methylpiperazino)-3-nitrobenzene-carboxylic acid; 4-(4-methylpiperazino)-3-nitrobenzenecarboxylic acid; 4-(4-methylpiperazin-1-yl)-3-nitrobenzoic acid

Database IDs

• CAS Number: 137726-00-2
• MDL Number: MFCD01568172
• PubChem SID: 161003076
• PubChem CID: 2765760

CALCULATED PROPERTIES

• Acid pKa: 4.1458383
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0112581
• LogD (pH = 7.4): -1.3109745
• Log P: -1.014063
• Molar Refractivity: 71.1176 cm^3
• Polarizability: 25.744123 Å^3
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C; 264 °C; 264°C
• Hydrophobicity(logP): -0.76

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%