(E)-N'-hydroxyethenimidamide hydrochloride

• ChemBase ID: 54830
• Molecular Formular: C2H7ClN2O
• Molecular Mass: 110.54278
• Monoisotopic Mass: 110.02469053
• SMILES: O/N=C(/N)\C.Cl
• Canonical SMILES: C/C(=N\O)/N.Cl
• InChI: InChI=1S/C2H6N2O.ClH/c1-2(3)4-5;/h5H,1H3,(H2,3,4);1H
• InChIKey: YFDYEHIAUKXEDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxyethenimidamide hydrochloride
• IUPAC Traditional name: (E)-N'-hydroxyethenimidamide hydrochloride
• Synonyms: N'-Hydroxyethanimidamide hydrochloride

Database IDs

• CAS Number: 5426-04-0
• MDL Number: MFCD18800416
• PubChem SID: 162059593
• PubChem CID: 9576935

CALCULATED PROPERTIES

• Acid pKa: 12.550309
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6102966
• LogD (pH = 7.4): -0.9822668
• Log P: -0.9636419
• Molar Refractivity: 18.4097 cm^3
• Polarizability: 7.0190883 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false