methyl 2-oxo-1,2-dihydropyridine-3-carboximidate dihydrochloride

• ChemBase ID: 55071
• Molecular Formular: C7H10Cl2N2O2
• Molecular Mass: 225.0725
• Monoisotopic Mass: 224.01193293
• SMILES: c1c[nH]c(=O)c(c1)C(=N)OC.Cl.Cl
• Canonical SMILES: COC(=N)c1ccc[nH]c1=O.Cl.Cl
• InChI: InChI=1S/C7H8N2O2.2ClH/c1-11-6(8)5-3-2-4-9-7(5)10;;/h2-4,8H,1H3,(H,9,10);2*1H
• InChIKey: SLDAFAQTERMUAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-oxo-1,2-dihydropyridine-3-carboximidate dihydrochloride
• IUPAC Traditional name: methyl 2-oxo-1H-pyridine-3-carboximidate dihydrochloride
• Synonyms: Methyl 2-oxo-1,2-dihydropyridine-3-carboximidoate dihydrochloride

Database IDs

• MDL Number: MFCD18205942
• PubChem SID: 162059834
• PubChem CID: 71299306

CALCULATED PROPERTIES

• Acid pKa: 10.833087
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.4255022
• LogD (pH = 7.4): -0.045053452
• Log P: -0.037072774
• Molar Refractivity: 51.6296 cm^3
• Polarizability: 15.071952 Å^3
• Polar Surface Area: 62.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false