(Z)-5-(dimethoxymethyl)-2-fluoro-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 72201
• Molecular Formular: C10H13FN2O3
• Molecular Mass: 228.2202232
• Monoisotopic Mass: 228.09102051
• SMILES: c1(cc(C(OC)OC)ccc1F)/C(=N/O)/N
• Canonical SMILES: COC(c1ccc(c(c1)/C(=N/O)/N)F)OC
• InChI: InChI=1S/C10H13FN2O3/c1-15-10(16-2)6-3-4-8(11)7(5-6)9(12)13-14/h3-5,10,14H,1-2H3,(H2,12,13)
• InChIKey: UNSHVWMXZMITIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-5-(dimethoxymethyl)-2-fluoro-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-5-(dimethoxymethyl)-2-fluoro-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 5-(Dimethoxymethyl)-2-fluoro-N'-hydroxybenzenecarboximidamide

Database IDs

• PubChem SID: 162104298
• PubChem CID: 71300034

CALCULATED PROPERTIES

• Acid pKa: 9.136341
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1868718
• LogD (pH = 7.4): 1.1800286
• Log P: 1.1879138
• Molar Refractivity: 56.6448 cm^3
• Polarizability: 21.383066 Å^3
• Polar Surface Area: 77.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT