2-fluoro-N,4-dihydroxybenzene-1-carboximidamide

• ChemBase ID: 291971
• Molecular Formular: C7H7FN2O2
• Molecular Mass: 170.1410832
• Monoisotopic Mass: 170.04915569
• SMILES: ONC(=N)c1c(F)cc(O)cc1
• Canonical SMILES: ONC(=N)c1ccc(cc1F)O
• InChI: InChI=1S/C7H7FN2O2/c8-6-3-4(11)1-2-5(6)7(9)10-12/h1-3,11-12H,(H2,9,10)
• InChIKey: YTVSBOYFDCNZMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N,4-dihydroxybenzene-1-carboximidamide
• IUPAC Traditional name: 2-fluoro-N,4-dihydroxybenzenecarboximidamide
• Synonyms: 2-Fluoro-N,4-dihydroxybenzimidamide

Database IDs

• CAS Number: 880874-38-4
• MDL Number: MFCD05663142
• PubChem SID: 180677502
• PubChem CID: 6186595

CALCULATED PROPERTIES

• Acid pKa: 8.426211
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.30166543
• LogD (pH = 7.4): 0.7442718
• Log P: 0.7945025
• Molar Refractivity: 62.1852 cm^3
• Polarizability: 15.03862 Å^3
• Polar Surface Area: 76.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%