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

• ChemBase ID: 44604
• Molecular Formular: C11H16N4O3
• Molecular Mass: 252.26974
• Monoisotopic Mass: 252.12224039
• SMILES: N1(CCN(CC1)CCO)c1c(cccn1)[N+](=O)[O-]
• Canonical SMILES: OCCN1CCN(CC1)c1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H16N4O3/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
• InChIKey: SQZXOFMVKVJHBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-nitropyridin-2-yl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(3-nitropyridin-2-yl)piperazin-1-yl]ethanol
• Synonyms: 2-[4-(3-Nitro-2-pyridinyl)piperazino]-1-ethanol; 2-[4-(3-nitro-2-pyridyl)piperazino]ethan-1-ol

Database IDs

• CAS Number: 215434-62-1
• MDL Number: MFCD00278397
• PubChem SID: 162049367
• PubChem CID: 2795592

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

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%