ethyl 4-(3-methylpiperazin-1-yl)-3-nitrobenzoate hydrochloride

• ChemBase ID: 22157
• Molecular Formular: C14H20ClN3O4
• Molecular Mass: 329.7793
• Monoisotopic Mass: 329.11423382
• SMILES: c1c(cc(c(c1)N1CC(NCC1)C)[N+](=O)[O-])C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCNC(C1)C.Cl
• InChI: InChI=1S/C14H19N3O4.ClH/c1-3-21-14(18)11-4-5-12(13(8-11)17(19)20)16-7-6-15-10(2)9-16;/h4-5,8,10,15H,3,6-7,9H2,1-2H3;1H
• InChIKey: AZBSFTNTQHSRJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-methylpiperazin-1-yl)-3-nitrobenzoate hydrochloride
• IUPAC Traditional name: ethyl 4-(3-methylpiperazin-1-yl)-3-nitrobenzoate hydrochloride
• Synonyms: Ethyl 4-(3-methylpiperazin-1-yl)-3-nitrobenzoate hydrochloride

Database IDs

• MDL Number: MFCD09038312
• PubChem SID: 160985464
• PubChem CID: 44717103

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7093875
• LogD (pH = 7.4): 0.84663963
• Log P: 2.2622054
• Molar Refractivity: 79.7594 cm^3
• Polarizability: 29.643225 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false