ethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzoate

• ChemBase ID: 22149
• Molecular Formular: C15H21N3O5
• Molecular Mass: 323.34434
• Monoisotopic Mass: 323.14812079
• SMILES: c1(ccc(c(c1)[N+](=O)[O-])N1CCN(CC1)CCO)C(=O)OCC
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(=O)OCC
• InChI: InChI=1S/C15H21N3O5/c1-2-23-15(20)12-3-4-13(14(11-12)18(21)22)17-7-5-16(6-8-17)9-10-19/h3-4,11,19H,2,5-10H2,1H3
• InChIKey: KDSPKMTYGAFAJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzoate
• IUPAC Traditional name: ethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzoate
• Synonyms: Ethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzoate; Ethyl 3-nitro-4-[1-(2-hydroxyethyl)-piperazin-1-yl]benzoate

Database IDs

• MDL Number: MFCD09038309
• PubChem SID: 160985456
• PubChem CID: 26597583

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.11807964
• LogD (pH = 7.4): 1.4175235
• Log P: 1.5385764
• Molar Refractivity: 86.9276 cm^3
• Polarizability: 32.13609 Å^3
• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-90°C

Safety Information

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