N'-hydroxy-5-methyl-1,2-oxazole-3-carboximidamide

• ChemBase ID: 86579
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: n1c(/C(=N/O)/N)cc(o1)C
• Canonical SMILES: Cc1cc(no1)/C(=N/O)/N
• InChI: InChI=1S/C5H7N3O2/c1-3-2-4(8-10-3)5(6)7-9/h2,9H,1H3,(H2,6,7)
• InChIKey: OTWRKYFOQTWFFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-5-methyl-1,2-oxazole-3-carboximidamide
• IUPAC Traditional name: N'-hydroxy-5-methyl-1,2-oxazole-3-carboximidamide
• Synonyms: N'-Hydroxy-5-methylisoxazole-3-carboximidamide

Database IDs

• CAS Number: 90585-88-9
• MDL Number: MFCD00210165
• PubChem SID: 162073695
• PubChem CID: 21937266

CALCULATED PROPERTIES

• Acid pKa: 8.251197
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16028827
• LogD (pH = 7.4): -0.21649651
• Log P: -0.15951039
• Molar Refractivity: 35.2999 cm^3
• Polarizability: 12.590794 Å^3
• Polar Surface Area: 84.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant