methyl 5-nitro-2-(piperazin-1-yl)benzoate

• ChemBase ID: 42192
• Molecular Formular: C12H15N3O4
• Molecular Mass: 265.2652
• Monoisotopic Mass: 265.10625598
• SMILES: c1(c(N2CCNCC2)ccc(c1)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: COC(=O)c1cc(ccc1N1CCNCC1)[N+](=O)[O-]
• InChI: InChI=1S/C12H15N3O4/c1-19-12(16)10-8-9(15(17)18)2-3-11(10)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3
• InChIKey: PYZUYRBYEKFTPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-nitro-2-(piperazin-1-yl)benzoate
• IUPAC Traditional name: methyl 5-nitro-2-(piperazin-1-yl)benzoate
• Synonyms: Methyl 5-nitro-2-piperazinobenzenecarboxylate

Database IDs

• CAS Number: 886360-73-2
• MDL Number: MFCD03791233
• PubChem SID: 162046955
• PubChem CID: 2764309

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4562768
• LogD (pH = 7.4): 0.12558234
• Log P: 1.4888225
• Molar Refractivity: 70.592 cm^3
• Polarizability: 25.983818 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 4
• 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%