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

• ChemBase ID: 116522
• Molecular Formular: C12H15N5O3
• Molecular Mass: 277.2792
• Monoisotopic Mass: 277.11748937
• SMILES: c1(/C(=N/O)/N)nnc(cc1)OCCCc1onc(c1)C
• Canonical SMILES: O/N=C(/c1ccc(nn1)OCCCc1onc(c1)C)\N
• InChI: InChI=1S/C12H15N5O3/c1-8-7-9(20-17-8)3-2-6-19-11-5-4-10(14-15-11)12(13)16-18/h4-5,7,18H,2-3,6H2,1H3,(H2,13,16)
• InChIKey: ABBMZBDKLIPSHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631740
• PubChem SID: 162102357
• PubChem CID: 45496488

CALCULATED PROPERTIES

• Acid pKa: 9.370998
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.23327103
• LogD (pH = 7.4): 0.22883855
• Log P: 0.233439
• Molar Refractivity: 73.2249 cm^3
• Polarizability: 26.515064 Å^3
• Polar Surface Area: 119.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.878

Product Information

• Purity: 95+%