methyl 2-(4-methylpiperazin-1-yl)-5-nitrobenzoate

• ChemBase ID: 44521
• Molecular Formular: C13H17N3O4
• Molecular Mass: 279.29178
• Monoisotopic Mass: 279.12190604
• SMILES: c1cc(c(cc1[N+](=O)[O-])C(=O)OC)N1CCN(CC1)C
• Canonical SMILES: COC(=O)c1cc(ccc1N1CCN(CC1)C)[N+](=O)[O-]
• InChI: InChI=1S/C13H17N3O4/c1-14-5-7-15(8-6-14)12-4-3-10(16(18)19)9-11(12)13(17)20-2/h3-4,9H,5-8H2,1-2H3
• InChIKey: YEWNCBNFPSRCKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-methylpiperazin-1-yl)-5-nitrobenzoate
• IUPAC Traditional name: methyl 2-(4-methylpiperazin-1-yl)-5-nitrobenzoate
• Synonyms: Methyl 2-(4-methylpiperazino)-5-nitrobenzenecarboxylate

Database IDs

• MDL Number: MFCD11553067
• PubChem SID: 162049284
• PubChem CID: 36405266

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.11357631
• LogD (pH = 7.4): 1.6359229
• Log P: 1.8718704
• Molar Refractivity: 75.8867 cm^3
• Polarizability: 27.812176 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112 °C; 110-112°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%