4-{4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl}-3-nitrobenzoic acid

• ChemBase ID: 246247
• Molecular Formular: C19H20ClN3O5
• Molecular Mass: 405.8322
• Monoisotopic Mass: 405.10914844
• SMILES: c1([N+](=O)[O-])c(N2CCN(CC2)CCOc2ccc(Cl)cc2)ccc(c1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)OCCN1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C19H20ClN3O5/c20-15-2-4-16(5-3-15)28-12-11-21-7-9-22(10-8-21)17-6-1-14(19(24)25)13-18(17)23(26)27/h1-6,13H,7-12H2,(H,24,25)
• InChIKey: ZCQMJNOKCWBKMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl}-3-nitrobenzoic acid
• IUPAC Traditional name: 4-{4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl}-3-nitrobenzoic acid
• Synonyms: 4-{4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl}-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD23144262
• PubChem SID: 164302157
• PubChem CID: 71757926

CALCULATED PROPERTIES

• Acid pKa: 4.1704364
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.2604069
• LogD (pH = 7.4): 0.92990845
• Log P: 1.256116
• Molar Refractivity: 106.4746 cm^3
• Polarizability: 39.72114 Å^3
• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.659

Product Information

• Purity: 95%