(Z)-N'-hydroxy-6-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]pyridine-3-carboximidamide

• ChemBase ID: 116521
• Molecular Formular: C13H16N4O3
• Molecular Mass: 276.29114
• Monoisotopic Mass: 276.12224039
• SMILES: n1oc(cc1C)CCCOc1ncc(/C(=N/O)/N)cc1
• Canonical SMILES: O/N=C(/c1ccc(nc1)OCCCc1onc(c1)C)\N
• InChI: InChI=1S/C13H16N4O3/c1-9-7-11(20-17-9)3-2-6-19-12-5-4-10(8-15-12)13(14)16-18/h4-5,7-8,18H,2-3,6H2,1H3,(H2,14,16)
• InChIKey: VAGAMWTXYDQBDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-6-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]pyridine-3-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-6-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]pyridine-3-carboximidamide
• Synonyms: N'-hydroxy-6-[3-(3-methylisoxazol-5-yl)propoxy]pyridine-3-carboximidamide

Database IDs

• MDL Number: MFCD16653045
• PubChem SID: 162101219
• PubChem CID: 45496487

CALCULATED PROPERTIES

• Acid pKa: 11.248289
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8101158
• LogD (pH = 7.4): 0.8270745
• Log P: 0.8273586
• Molar Refractivity: 73.7336 cm^3
• Polarizability: 27.345146 Å^3
• Polar Surface Area: 106.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.678

Product Information

• Purity: 95%