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

• ChemBase ID: 48695
• Molecular Formular: C11H16ClN3O
• Molecular Mass: 241.71724
• Monoisotopic Mass: 241.09818983
• SMILES: n1c(N2CCN(CC2)CCO)cccc1Cl
• Canonical SMILES: OCCN1CCN(CC1)c1cccc(n1)Cl
• InChI: InChI=1S/C11H16ClN3O/c12-10-2-1-3-11(13-10)15-6-4-14(5-7-15)8-9-16/h1-3,16H,4-9H2
• InChIKey: HTGLURXIYDZGGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(6-chloropyridin-2-yl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(6-chloropyridin-2-yl)piperazin-1-yl]ethanol
• Synonyms: 2-[4-(6-Chloro-2-pyridinyl)-1-piperazinyl]-1-ethanol

Database IDs

• MDL Number: MFCD13561966
• PubChem SID: 162053458
• PubChem CID: 53408922

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.379658
• LogD (pH = 7.4): 1.1759101
• Log P: 1.4393142
• Molar Refractivity: 66.8517 cm^3
• Polarizability: 24.98268 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false