(Z)-2-chloro-N'-hydroxypyridine-3-carboximidamide

• ChemBase ID: 50785
• Molecular Formular: C6H6ClN3O
• Molecular Mass: 171.58434
• Monoisotopic Mass: 171.01993951
• SMILES: c1(/C(=N/O)/N)c(nccc1)Cl
• Canonical SMILES: N/C(=N\O)/c1cccnc1Cl
• InChI: InChI=1S/C6H6ClN3O/c7-5-4(6(8)10-11)2-1-3-9-5/h1-3,11H,(H2,8,10)
• InChIKey: PMCUAFXCQFZXSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-chloro-N'-hydroxypyridine-3-carboximidamide
• IUPAC Traditional name: (Z)-2-chloro-N'-hydroxypyridine-3-carboximidamide
• Synonyms: 2-Chloro-N'-hydroxy-3-pyridinecarboximidamide

Database IDs

• CAS Number: 468068-58-8
• MDL Number: MFCD08273500
• PubChem SID: 162055548
• PubChem CID: 9718602

CALCULATED PROPERTIES

• Acid pKa: 9.551905
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.49648944
• LogD (pH = 7.4): 0.49403545
• Log P: 0.497082
• Molar Refractivity: 42.7894 cm^3
• Polarizability: 15.832029 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 169 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%