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

• ChemBase ID: 47776
• Molecular Formular: C12H19N3O
• Molecular Mass: 221.29876
• Monoisotopic Mass: 221.15281224
• SMILES: N1(c2ccc(N)cc2)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(cc1)N
• InChI: InChI=1S/C12H19N3O/c13-11-1-3-12(4-2-11)15-7-5-14(6-8-15)9-10-16/h1-4,16H,5-10,13H2
• InChIKey: HCDBHFCQLBZAAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-aminophenyl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(4-aminophenyl)piperazin-1-yl]ethanol
• Synonyms: 2-[4-(4-Aminophenyl)-1-piperazinyl]-1-ethanol; 2-(4-(4-Aminophenyl)piperazin-1-yl)ethanol; 2-[4-(4-Aminophenyl)piperazin-1-yl]ethan-1-ol; 4-[4-(2-Hydroxyethyl)piperazin-1-yl]aniline

Database IDs

• CAS Number: 5521-39-1
• MDL Number: MFCD00702247
• PubChem SID: 162052539
• PubChem CID: 767100

CALCULATED PROPERTIES

• Acid pKa: 15.593098
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2604406
• LogD (pH = 7.4): -0.18527003
• Log P: 0.4093813
• Molar Refractivity: 67.5294 cm^3
• Polarizability: 25.072962 Å^3
• Polar Surface Area: 52.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%