3-(piperazin-1-ylmethyl)phenol dihydrochloride

• ChemBase ID: 55292
• Molecular Formular: C11H18Cl2N2O
• Molecular Mass: 265.17942
• Monoisotopic Mass: 264.07961857
• SMILES: N1(CCNCC1)Cc1cccc(c1)O.Cl.Cl
• Canonical SMILES: Oc1cccc(c1)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C11H16N2O.2ClH/c14-11-3-1-2-10(8-11)9-13-6-4-12-5-7-13;;/h1-3,8,12,14H,4-7,9H2;2*1H
• InChIKey: FLUYZYDTVFUGFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-ylmethyl)phenol dihydrochloride
• IUPAC Traditional name: 3-(piperazin-1-ylmethyl)phenol dihydrochloride
• Synonyms: 3-(Piperazin-1-ylmethyl)phenol dihydrochloride

Database IDs

• CAS Number: 443694-34-6
• MDL Number: MFCD13857411
• PubChem SID: 162060055
• PubChem CID: 23023150

CALCULATED PROPERTIES

• Acid pKa: 9.641136
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.073094
• LogD (pH = 7.4): -0.73874277
• Log P: 0.5165156
• Molar Refractivity: 57.337 cm^3
• Polarizability: 22.469582 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.208

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%