ethyl 3-nitro-4-(piperazin-1-yl)benzoate

• ChemBase ID: 22145
• Molecular Formular: C13H17N3O4
• Molecular Mass: 279.29178
• Monoisotopic Mass: 279.12190604
• SMILES: c1(ccc(c(c1)[N+](=O)[O-])N1CCNCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCNCC1
• InChI: InChI=1S/C13H17N3O4/c1-2-20-13(17)10-3-4-11(12(9-10)16(18)19)15-7-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3
• InChIKey: QAGYBERSNPLRAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-nitro-4-(piperazin-1-yl)benzoate
• IUPAC Traditional name: ethyl 3-nitro-4-(piperazin-1-yl)benzoate
• Synonyms: Ethyl 3-Nitro-4-(piperazin-1-yl)benzoate

Database IDs

• MDL Number: MFCD07613591
• PubChem SID: 160985452
• PubChem CID: 17061051

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0826381
• LogD (pH = 7.4): 0.513861
• Log P: 1.8456304
• Molar Refractivity: 75.3406 cm^3
• Polarizability: 27.812958 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 5

PROPERTIES

Physical Property

• Melting Point: 96°C

Safety Information

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