2-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase ID: 44615
• Molecular Formular: C12H16N4O
• Molecular Mass: 232.28164
• Monoisotopic Mass: 232.13241115
• SMILES: c1ccnc(c1C#N)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1ncccc1C#N
• InChI: InChI=1S/C12H16N4O/c13-10-11-2-1-3-14-12(11)16-6-4-15(5-7-16)8-9-17/h1-3,17H,4-9H2
• InChIKey: PXVIXXKRIPFJGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile
• Synonyms: 2-[4-(2-Hydroxyethyl)piperazino]nicotinonitrile

Database IDs

• MDL Number: MFCD09972255
• PubChem SID: 162049378
• PubChem CID: 25918928

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.98154837
• LogD (pH = 7.4): 0.34169582
• Log P: 0.47118855
• Molar Refractivity: 66.7072 cm^3
• Polarizability: 24.872961 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102 °C; 100-102°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%