2-(pyridin-4-yl)ethanimidamide

• ChemBase ID: 799606
• Molecular Formular: C7H9N3
• Molecular Mass: 135.16646
• Monoisotopic Mass: 135.0796473
• SMILES: C(C(=N)N)c1ccncc1
• Canonical SMILES: NC(=N)Cc1ccncc1
• InChI: InChI=1S/C7H9N3/c8-7(9)5-6-1-3-10-4-2-6/h1-4H,5H2,(H3,8,9)
• InChIKey: KOVWXARDLSTZLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)ethanimidamide
• IUPAC Traditional name: 2-(pyridin-4-yl)ethanimidamide
• Synonyms: 2-(pyridin-4-yl)acetimidamide

Database IDs

• CAS Number: 885953-93-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8543322
• LogD (pH = 7.4): -2.7588925
• Log P: -0.34379277
• Molar Refractivity: 49.625 cm^3
• Polarizability: 14.9698 Å^3
• Polar Surface Area: 62.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%