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

• ChemBase ID: 34027
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: c1(c(nccc1)NCCO)C#N
• Canonical SMILES: OCCNc1ncccc1C#N
• InChI: InChI=1S/C8H9N3O/c9-6-7-2-1-3-10-8(7)11-4-5-12/h1-3,12H,4-5H2,(H,10,11)
• InChIKey: WSLQHHGQBZIPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)amino]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(2-hydroxyethyl)amino]pyridine-3-carbonitrile
• Synonyms: 2-[(2-Hydroxyethyl)amino]nicotinonitrile; 2-[(2-hydroxyethyl)amino]pyridine-3-carbonitrile; 2-(2-Hydroxyethylamino)nicotinonitrile

Database IDs

• MDL Number: MFCD06796285
• PubChem SID: 160997334
• PubChem CID: 17860931

CALCULATED PROPERTIES

• Acid pKa: 15.576721
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.012553622
• LogD (pH = 7.4): -0.01121389
• Log P: -0.011196777
• Molar Refractivity: 46.4223 cm^3
• Polarizability: 16.718925 Å^3
• Polar Surface Area: 68.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): -0.147

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%