N'-hydroxy-2-methoxy-4,6-dimethylpyridine-3-carboximidamide

• ChemBase ID: 240511
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: c1(c(nc(cc1C)C)OC)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1c(C)cc(nc1OC)C)\N
• InChI: InChI=1S/C9H13N3O2/c1-5-4-6(2)11-9(14-3)7(5)8(10)12-13/h4,13H,1-3H3,(H2,10,12)
• InChIKey: NPRXLOOZAOFNQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-2-methoxy-4,6-dimethylpyridine-3-carboximidamide
• IUPAC Traditional name: N'-hydroxy-2-methoxy-4,6-dimethylpyridine-3-carboximidamide
• Synonyms: N'-hydroxy-2-methoxy-4,6-dimethylpyridine-3-carboximidamide

Database IDs

• MDL Number: MFCD14594546
• PubChem SID: 164296421
• PubChem CID: 71756571

CALCULATED PROPERTIES

• Acid pKa: 10.972082
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7522809
• LogD (pH = 7.4): 0.75429463
• Log P: 0.754438
• Molar Refractivity: 53.3327 cm^3
• Polarizability: 19.893606 Å^3
• Polar Surface Area: 80.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.345

Product Information

• Purity: 95%