6-(ethylamino)pyridine-3-carbonitrile

• ChemBase ID: 256375
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: N#Cc1cnc(NCC)cc1
• Canonical SMILES: CCNc1ccc(cn1)C#N
• InChI: InChI=1S/C8H9N3/c1-2-10-8-4-3-7(5-9)6-11-8/h3-4,6H,2H2,1H3,(H,10,11)
• InChIKey: MVJDUNKELBBNKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(ethylamino)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(ethylamino)pyridine-3-carbonitrile
• Synonyms: 6-(ethylamino)nicotinonitrile

Database IDs

• MDL Number: MFCD09940529
• PubChem SID: 164312285
• PubChem CID: 24701445

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0349865
• LogD (pH = 7.4): 1.035704
• Log P: 1.0357132
• Molar Refractivity: 44.8786 cm^3
• Polarizability: 16.081282 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 1.146

Product Information

• Purity: 95%