2-{[2-(morpholin-4-yl)ethyl]amino}pyridine-3-carbonitrile

• ChemBase ID: 28466
• Molecular Formular: C12H16N4O
• Molecular Mass: 232.28164
• Monoisotopic Mass: 232.13241115
• SMILES: c1(c(nccc1)NCCN1CCOCC1)C#N
• Canonical SMILES: N#Cc1cccnc1NCCN1CCOCC1
• InChI: InChI=1S/C12H16N4O/c13-10-11-2-1-3-14-12(11)15-4-5-16-6-8-17-9-7-16/h1-3H,4-9H2,(H,14,15)
• InChIKey: YSOLIQNRYYEVQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(morpholin-4-yl)ethyl]amino}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{[2-(morpholin-4-yl)ethyl]amino}pyridine-3-carbonitrile
• Synonyms: 2-[(2-Morpholin-4-ylethyl)amino]nicotinonitrile

Database IDs

• MDL Number: MFCD09455278
• PubChem SID: 160991773
• PubChem CID: 15073510

CALCULATED PROPERTIES

• Acid pKa: 17.92235
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.20487578
• LogD (pH = 7.4): 0.45857918
• Log P: 0.4790493
• Molar Refractivity: 67.2236 cm^3
• Polarizability: 24.94533 Å^3
• Polar Surface Area: 61.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false