4-[4-(4-aminophenyl)piperazin-1-yl]phenol

• ChemBase ID: 287988
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: Oc1ccc(N2CCN(c3ccc(N)cc3)CC2)cc1
• Canonical SMILES: Nc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)O
• InChI: InChI=1S/C16H19N3O/c17-13-1-3-14(4-2-13)18-9-11-19(12-10-18)15-5-7-16(20)8-6-15/h1-8,20H,9-12,17H2
• InChIKey: WZIJMPVPOMTRNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-aminophenyl)piperazin-1-yl]phenol
• IUPAC Traditional name: 4-[4-(4-aminophenyl)piperazin-1-yl]phenol
• Synonyms: 1-(4-Aminophenyl)-4-(4-hydroxyphenyl)piperazine

Database IDs

• CAS Number: 74853-08-0
• PubChem SID: 180673519
• PubChem CID: 10221065

CALCULATED PROPERTIES

• Acid pKa: 10.298377
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.126974
• LogD (pH = 7.4): 2.6726432
• Log P: 2.6870382
• Molar Refractivity: 83.7165 cm^3
• Polarizability: 30.58656 Å^3
• Polar Surface Area: 52.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%