2-[4-(3-nitropyridin-2-yl)piperazin-1-yl]ethan-1-ol hydrochloride

• ChemBase ID: 22460
• Molecular Formular: C11H17ClN4O3
• Molecular Mass: 288.73068
• Monoisotopic Mass: 288.0989181
• SMILES: C(CN1CCN(CC1)c1c(cccn1)[N+](=O)[O-])O.Cl
• Canonical SMILES: OCCN1CCN(CC1)c1ncccc1[N+](=O)[O-].Cl
• InChI: InChI=1S/C11H16N4O3.ClH/c16-9-8-13-4-6-14(7-5-13)11-10(15(17)18)2-1-3-12-11;/h1-3,16H,4-9H2;1H
• InChIKey: KNGVXZRFUUNSNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-nitropyridin-2-yl)piperazin-1-yl]ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-[4-(3-nitropyridin-2-yl)piperazin-1-yl]ethanol hydrochloride
• Synonyms: [1-(3-Nitropyridin-2-yl)piperazin-4-yl]ethanol hydrochloride

Database IDs

• MDL Number: MFCD09997078
• PubChem SID: 160985767
• PubChem CID: 46735774

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.767455
• LogD (pH = 7.4): 0.4569393
• Log P: 0.55507654
• Molar Refractivity: 68.3103 cm^3
• Polarizability: 24.965748 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false