methyl 2-[4-benzyl-2-(propan-2-yl)piperazin-1-yl]-5-nitrobenzoate

• ChemBase ID: 51835
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: N1(c2c(cc([N+](=O)[O-])cc2)C(=O)OC)C(CN(CC1)Cc1ccccc1)C(C)C
• Canonical SMILES: COC(=O)c1cc(ccc1N1CCN(CC1C(C)C)Cc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C22H27N3O4/c1-16(2)21-15-23(14-17-7-5-4-6-8-17)11-12-24(21)20-10-9-18(25(27)28)13-19(20)22(26)29-3/h4-10,13,16,21H,11-12,14-15H2,1-3H3
• InChIKey: AHAURRPMZVUDDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-benzyl-2-(propan-2-yl)piperazin-1-yl]-5-nitrobenzoate
• IUPAC Traditional name: methyl 2-(4-benzyl-2-isopropylpiperazin-1-yl)-5-nitrobenzoate
• Synonyms: Methyl 2-[4-benzyl-2-(prop-2-yl)piperazin-1-yl]-5-nitrobenzoate; Methyl 2-(4-benzyl-2-isopropylpiperazin-1-yl)-5-nitrobenzoate 95+%; Methyl 2-[4-benzyl-2-(propan-2-yl)piperazin-1-yl]-5-nitrobenzoate

Database IDs

• MDL Number: MFCD16710280
• PubChem SID: 162056598
• PubChem CID: 49757542

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1958122
• LogD (pH = 7.4): 3.9682965
• Log P: 4.900414
• Molar Refractivity: 113.9137 cm^3
• Polarizability: 42.868862 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98 °C; 96-98°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: >95%