2-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]ethan-1-ol

• ChemBase ID: 47623
• Molecular Formular: C12H18ClN3O
• Molecular Mass: 255.74382
• Monoisotopic Mass: 255.11383989
• SMILES: N1(c2c(N)cccc2Cl)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1c(N)cccc1Cl
• InChI: InChI=1S/C12H18ClN3O/c13-10-2-1-3-11(14)12(10)16-6-4-15(5-7-16)8-9-17/h1-3,17H,4-9,14H2
• InChIKey: NVOMZILQZBWBLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]ethanol
• Synonyms: 2-[4-(2-Amino-6-chlorophenyl)-1-piperazinyl]-1-ethanol

Database IDs

• MDL Number: MFCD12421866
• PubChem SID: 162052386
• PubChem CID: 43501349

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.28024933
• LogD (pH = 7.4): 0.92146266
• Log P: 1.013426
• Molar Refractivity: 72.3342 cm^3
• Polarizability: 26.952675 Å^3
• Polar Surface Area: 52.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false