(Z)-N'-hydroxy-6-{[3-(3-methyl-1,2-oxazol-5-yl)propyl]sulfanyl}pyridazine-3-carboximidamide

• ChemBase ID: 116523
• Molecular Formular: C12H15N5O2S
• Molecular Mass: 293.3448
• Monoisotopic Mass: 293.09464575
• SMILES: c1(/C(=N/O)/N)nnc(SCCCc2onc(c2)C)cc1
• Canonical SMILES: O/N=C(/c1ccc(nn1)SCCCc1onc(c1)C)\N
• InChI: InChI=1S/C12H15N5O2S/c1-8-7-9(19-17-8)3-2-6-20-11-5-4-10(14-15-11)12(13)16-18/h4-5,7,18H,2-3,6H2,1H3,(H2,13,16)
• InChIKey: OEPZOQCMNRJRDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-6-{[3-(3-methyl-1,2-oxazol-5-yl)propyl]sulfanyl}pyridazine-3-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-6-{[3-(3-methyl-1,2-oxazol-5-yl)propyl]sulfanyl}pyridazine-3-carboximidamide
• Synonyms: N'-hydroxy-6-{[3-(3-methylisoxazol-5-yl)propyl]thio}pyridazine-3-carboximidamide

Database IDs

• MDL Number: MFCD16653046
• PubChem SID: 162101220
• PubChem CID: 45496489

CALCULATED PROPERTIES

• Acid pKa: 9.208098
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.91537887
• LogD (pH = 7.4): 0.9088725
• Log P: 0.91554946
• Molar Refractivity: 79.5698 cm^3
• Polarizability: 28.853447 Å^3
• Polar Surface Area: 110.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.514

Product Information

• Purity: 95+%