6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase ID: 44702
• Molecular Formular: C12H16N4O
• Molecular Mass: 232.28164
• Monoisotopic Mass: 232.13241115
• SMILES: c1c(cnc(c1)N1CCN(CC1)CCO)C#N
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(cn1)C#N
• InChI: InChI=1S/C12H16N4O/c13-9-11-1-2-12(14-10-11)16-5-3-15(4-6-16)7-8-17/h1-2,10,17H,3-8H2
• InChIKey: FBIAEMRQPKPJLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile
• Synonyms: 6-[4-(2-Hydroxyethyl)piperazino]nicotinonitrile

Database IDs

• MDL Number: MFCD09972262
• PubChem SID: 162049465
• PubChem CID: 25918955

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2886642
• LogD (pH = 7.4): 0.23457341
• Log P: 0.47118855
• Molar Refractivity: 66.7072 cm^3
• Polarizability: 24.871035 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142 °C; 140-142°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%