4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzoic acid

• ChemBase ID: 48279
• Molecular Formular: C13H17N3O5
• Molecular Mass: 295.29118
• Monoisotopic Mass: 295.11682066
• SMILES: c1([N+](=O)[O-])c(N2CCN(CC2)CCO)ccc(c1)C(=O)O
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C13H17N3O5/c17-8-7-14-3-5-15(6-4-14)11-2-1-10(13(18)19)9-12(11)16(20)21/h1-2,9,17H,3-8H2,(H,18,19)
• InChIKey: BOURMTXDVRABCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzoic acid
• IUPAC Traditional name: 4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzoic acid
• Synonyms: 4-[4-(2-Hydroxyethyl)-1-piperazinyl]-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD01461081
• PubChem SID: 162053042
• PubChem CID: 2918910

CALCULATED PROPERTIES

• Acid pKa: 4.1469007
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.6363672
• LogD (pH = 7.4): -2.0188336
• Log P: -1.6451045
• Molar Refractivity: 77.4099 cm^3
• Polarizability: 28.24452 Å^3
• Polar Surface Area: 109.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false