(E)-2-chloro-N'-hydroxypyridine-4-carboximidamide

• ChemBase ID: 44411
• Molecular Formular: C6H6ClN3O
• Molecular Mass: 171.58434
• Monoisotopic Mass: 171.01993951
• SMILES: C(=N\O)(\c1cc(ncc1)Cl)/N
• Canonical SMILES: O/N=C(\c1ccnc(c1)Cl)/N
• InChI: InChI=1S/C6H6ClN3O/c7-5-3-4(1-2-9-5)6(8)10-11/h1-3,11H,(H2,8,10)
• InChIKey: FUSMRNWUUNGSEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-2-chloro-N'-hydroxypyridine-4-carboximidamide
• IUPAC Traditional name: (E)-2-chloro-N'-hydroxypyridine-4-carboximidamide
• Synonyms: 2-Chloro-N'-hydroxy-4-pyridinecarboximidamide

Database IDs

• CAS Number: 857653-85-1
• MDL Number: MFCD11052368
• PubChem SID: 162049174
• PubChem CID: 45588373

CALCULATED PROPERTIES

• Acid pKa: 10.407476
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.48600876
• LogD (pH = 7.4): 0.49650988
• Log P: 0.497082
• Molar Refractivity: 42.7894 cm^3
• Polarizability: 15.820392 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164 °C; 162-164°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%