(E)-N'-hydroxy-3-methoxypropimidamide hydrochloride

• ChemBase ID: 45306
• Molecular Formular: C4H11ClN2O2
• Molecular Mass: 154.59534
• Monoisotopic Mass: 154.05090528
• SMILES: C(=N\O)(\CCOC)/N.Cl
• Canonical SMILES: COCC/C(=N\O)/N.Cl
• InChI: InChI=1S/C4H10N2O2.ClH/c1-8-3-2-4(5)6-7;/h7H,2-3H2,1H3,(H2,5,6);1H
• InChIKey: ISYKRLJJVGFULP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-3-methoxypropimidamide hydrochloride
• IUPAC Traditional name: (E)-N'-hydroxy-3-methoxypropimidamide hydrochloride
• Synonyms: N'-Hydroxy-3-methoxypropanimidamide hydrochloride

Database IDs

• MDL Number: MFCD12195860
• PubChem SID: 162050069
• PubChem CID: 44236857

CALCULATED PROPERTIES

• Acid pKa: 11.600876
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1481333
• LogD (pH = 7.4): -0.90499985
• Log P: -0.9007507
• Molar Refractivity: 29.5625 cm^3
• Polarizability: 11.410884 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false