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

• ChemBase ID: 22174
• Molecular Formular: C12H18N4O3
• Molecular Mass: 266.29632
• Monoisotopic Mass: 266.13789046
• SMILES: c1c(ccc(c1[N+](=O)[O-])N1CCN(CC1)CCO)N
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(cc1[N+](=O)[O-])N
• InChI: InChI=1S/C12H18N4O3/c13-10-1-2-11(12(9-10)16(18)19)15-5-3-14(4-6-15)7-8-17/h1-2,9,17H,3-8,13H2
• InChIKey: GFPJMFROQBTKIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-amino-2-nitrophenyl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(4-amino-2-nitrophenyl)piperazin-1-yl]ethanol
• Synonyms: 4-[4-(2-Hydroxyethyl)piperazin-1-yl]-3-nitroaniline

Database IDs

• MDL Number: MFCD09027735
• PubChem SID: 160985481
• PubChem CID: 26597422

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3505784
• LogD (pH = 7.4): 0.1399336
• Log P: 0.34936547
• Molar Refractivity: 74.8541 cm^3
• Polarizability: 26.97938 Å^3
• Polar Surface Area: 98.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-119°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false