2-oxo-1,2-dihydropyridine-3-carboximidamide dihydrochloride

• ChemBase ID: 55072
• Molecular Formular: C6H9Cl2N3O
• Molecular Mass: 210.06116
• Monoisotopic Mass: 209.01226728
• SMILES: c1c[nH]c(=O)c(c1)C(=N)N.Cl.Cl
• Canonical SMILES: NC(=N)c1ccc[nH]c1=O.Cl.Cl
• InChI: InChI=1S/C6H7N3O.2ClH/c7-5(8)4-2-1-3-9-6(4)10;;/h1-3H,(H3,7,8)(H,9,10);2*1H
• InChIKey: NJDJZVDYIAVOJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1,2-dihydropyridine-3-carboximidamide dihydrochloride
• IUPAC Traditional name: 2-oxo-1H-pyridine-3-carboximidamide dihydrochloride
• Synonyms: 2-Oxo-1,2-dihydropyridine-3-carboximidamide dihydrochloride

Database IDs

• CAS Number: 885953-80-0
• MDL Number: MFCD18205904
• PubChem SID: 162059835
• PubChem CID: 54758838

CALCULATED PROPERTIES

• Acid pKa: 11.187099
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.5375054
• LogD (pH = 7.4): -3.0691922
• Log P: -1.2748921
• Molar Refractivity: 48.5359 cm^3
• Polarizability: 13.665992 Å^3
• Polar Surface Area: 78.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false