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

• ChemBase ID: 41386
• Molecular Formular: C12H17N3O3
• Molecular Mass: 251.28168
• Monoisotopic Mass: 251.12699142
• SMILES: N1(c2ccc(cc2)[N+](=O)[O-])CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H17N3O3/c16-10-9-13-5-7-14(8-6-13)11-1-3-12(4-2-11)15(17)18/h1-4,16H,5-10H2
• InChIKey: WVNPWSRYQDRSIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-nitrophenyl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(4-nitrophenyl)piperazin-1-yl]ethanol
• Synonyms: 2-(4-(4-Nitrophenyl)piperazin-1-yl)ethanol; 2-[4-(4-Nitrophenyl)piperazino]-1-ethanol

Database IDs

• CAS Number: 5521-38-0
• MDL Number: MFCD00511837
• PubChem SID: 162046149
• PubChem CID: 2763936

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7123246
• LogD (pH = 7.4): 0.8795082
• Log P: 1.1782914
• Molar Refractivity: 69.1495 cm^3
• Polarizability: 25.81977 Å^3
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99 °C; 97-99°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%