4-[(2,2,3,3,5,5,6,6-2H8)piperazin-1-yl]phenol

• ChemBase ID: 171082
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: c1(ccc(cc1)N1CCNCC1)O
• Canonical SMILES: Oc1ccc(cc1)N1CCNCC1
• InChI: InChI=1S/C10H14N2O/c13-10-3-1-9(2-4-10)12-7-5-11-6-8-12/h1-4,11,13H,5-8H2
• InChIKey: GPEOAEVZTOQXLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]phenol
• IUPAC Traditional name: 4-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]phenol
• Synonyms: 4-(1-Piperazinyl)phenol-d8 Hydrochloride; N-(4-Hydroxyphenyl)piperazine-d8, Dihydrobromide

Database IDs

• PubChem SID: 164226992
• PubChem CID: 45039491

CALCULATED PROPERTIES

• Acid pKa: 10.3171215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7720954
• LogD (pH = 7.4): -0.26652226
• Log P: 1.0325403
• Molar Refractivity: 53.2229 cm^3
• Polarizability: 20.23589 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Ethyl Acetate
• Apperance: BrownSolid