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

• ChemBase ID: 42200
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: c1(c(N2CCN(Cc3ccccc3)CC2)ccc(c1)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: COC(=O)c1cc(ccc1N1CCN(CC1)Cc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C19H21N3O4/c1-26-19(23)17-13-16(22(24)25)7-8-18(17)21-11-9-20(10-12-21)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
• InChIKey: YLJPMKACPODZQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02643034
• PubChem SID: 162046963
• PubChem CID: 2764311

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5397567
• LogD (pH = 7.4): 3.203061
• Log P: 3.5963435
• Molar Refractivity: 100.4993 cm^3
• Polarizability: 37.353596 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115 °C; 113-115°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%