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

• ChemBase ID: 42603
• Molecular Formular: C12H15N3O4
• Molecular Mass: 265.2652
• Monoisotopic Mass: 265.10625598
• SMILES: c1(c(N2CCNCC2)ccc(c1)C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCNCC1
• InChI: InChI=1S/C12H15N3O4/c1-19-12(16)9-2-3-10(11(8-9)15(17)18)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3
• InChIKey: YKSGLWWWNVWICU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-nitro-4-(piperazin-1-yl)benzoate
• IUPAC Traditional name: methyl 3-nitro-4-(piperazin-1-yl)benzoate
• Synonyms: Methyl 3-nitro-4-piperazinobenzenecarboxylate

Database IDs

• CAS Number: 192441-86-4
• MDL Number: MFCD01568499
• PubChem SID: 162047366
• PubChem CID: 2764513

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4394952
• LogD (pH = 7.4): 0.15696305
• Log P: 1.4888225
• Molar Refractivity: 70.592 cm^3
• Polarizability: 25.984625 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75 °C; 73-75°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%