(E)-N'-hydroxy-4-methoxynaphthalene-1-carboximidamide

• ChemBase ID: 101753
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(c2c(c(cc1)OC)cccc2)/C(=N\O)/N
• Canonical SMILES: O/N=C(\c1ccc(c2c1cccc2)OC)/N
• InChI: InChI=1S/C12H12N2O2/c1-16-11-7-6-10(12(13)14-15)8-4-2-3-5-9(8)11/h2-7,15H,1H3,(H2,13,14)
• InChIKey: BQSTXUNHHBLHEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-4-methoxynaphthalene-1-carboximidamide
• IUPAC Traditional name: (E)-N'-hydroxy-4-methoxynaphthalene-1-carboximidamide
• Synonyms: N'-hydroxy-4-methoxy-1-naphthalenecarboximidamide

Database IDs

• CAS Number: 690632-32-7
• MDL Number: MFCD06201863
• PubChem SID: 162088075
• PubChem CID: 5712083

CALCULATED PROPERTIES

• Acid pKa: 9.920371
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5147804
• LogD (pH = 7.4): 1.7172668
• Log P: 1.7223381
• Molar Refractivity: 61.9936 cm^3
• Polarizability: 24.744574 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%