2-[4-(3-aminopyridin-2-yl)piperazin-1-yl]ethan-1-ol

• ChemBase ID: 48525
• Molecular Formular: C11H18N4O
• Molecular Mass: 222.28682
• Monoisotopic Mass: 222.14806122
• SMILES: N1(c2ncccc2N)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1ncccc1N
• InChI: InChI=1S/C11H18N4O/c12-10-2-1-3-13-11(10)15-6-4-14(5-7-15)8-9-16/h1-3,16H,4-9,12H2
• InChIKey: ZAWICVHGOUMQIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-aminopyridin-2-yl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(3-aminopyridin-2-yl)piperazin-1-yl]ethanol
• Synonyms: 2-[4-(3-Amino-2-pyridinyl)-1-piperazinyl]-1-ethanol

Database IDs

• MDL Number: MFCD08692318
• PubChem SID: 162053288
• PubChem CID: 28846076

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.400053
• LogD (pH = 7.4): -0.48907387
• Log P: -0.21383362
• Molar Refractivity: 65.686 cm^3
• Polarizability: 24.178804 Å^3
• Polar Surface Area: 65.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false