3-chloro-N'-hydroxypyrazine-2-carboximidamide

• ChemBase ID: 87709
• Molecular Formular: C5H5ClN4O
• Molecular Mass: 172.5724
• Monoisotopic Mass: 172.01518848
• SMILES: n1c(c(ncc1)/C(=N/O)/N)Cl
• Canonical SMILES: N/C(=N\O)/c1nccnc1Cl
• InChI: InChI=1S/C5H5ClN4O/c6-4-3(5(7)10-11)8-1-2-9-4/h1-2,11H,(H2,7,10)
• InChIKey: IRYAXNYRTXTVBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N'-hydroxypyrazine-2-carboximidamide
• IUPAC Traditional name: 3-chloro-N'-hydroxypyrazine-2-carboximidamide
• Synonyms: 3-Chloropyrazine-2-carboxamide oxime 97%

Database IDs

• MDL Number: MFCD00663625
• PubChem SID: 162074749
• PubChem CID: 5702791

CALCULATED PROPERTIES

• Acid pKa: 7.629278
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3379419
• LogD (pH = 7.4): -0.5350144
• Log P: -0.3347401
• Molar Refractivity: 40.2605 cm^3
• Polarizability: 15.0285 Å^3
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant