2-[(2-methoxyethyl)amino]pyridine-3-carbonitrile

• ChemBase ID: 28468
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: c1(c(nccc1)NCCOC)C#N
• Canonical SMILES: COCCNc1ncccc1C#N
• InChI: InChI=1S/C9H11N3O/c1-13-6-5-12-9-8(7-10)3-2-4-11-9/h2-4H,5-6H2,1H3,(H,11,12)
• InChIKey: HNUJPIBTVVKARH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methoxyethyl)amino]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(2-methoxyethyl)amino]pyridine-3-carbonitrile
• Synonyms: 2-[(2-Methoxyethyl)amino]nicotinonitrile

Database IDs

• MDL Number: MFCD09455279
• PubChem SID: 160991775
• PubChem CID: 17221188

CALCULATED PROPERTIES

• Acid pKa: 17.249922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.63057315
• LogD (pH = 7.4): 0.63191265
• Log P: 0.63192976
• Molar Refractivity: 51.1735 cm^3
• Polarizability: 18.625652 Å^3
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false