5-(tert-butylamino)-N'-hydroxypyridine-2-carboximidamide

• ChemBase ID: 248514
• Molecular Formular: C10H16N4O
• Molecular Mass: 208.26024
• Monoisotopic Mass: 208.13241115
• SMILES: C(=N\O)(/c1ncc(NC(C)(C)C)cc1)\N
• Canonical SMILES: O/N=C(/c1ccc(cn1)NC(C)(C)C)\N
• InChI: InChI=1S/C10H16N4O/c1-10(2,3)13-7-4-5-8(12-6-7)9(11)14-15/h4-6,13,15H,1-3H3,(H2,11,14)
• InChIKey: XFEYWIWVWMVWFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tert-butylamino)-N'-hydroxypyridine-2-carboximidamide
• IUPAC Traditional name: 5-(tert-butylamino)-N'-hydroxypyridine-2-carboximidamide
• Synonyms: 5-(tert-butylamino)-N'-hydroxypyridine-2-carboximidamide

Database IDs

• PubChem SID: 164304424
• PubChem CID: 71758513

CALCULATED PROPERTIES

• Acid pKa: 11.565968
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5808102
• LogD (pH = 7.4): 0.5853563
• Log P: 0.58544827
• Molar Refractivity: 60.5507 cm^3
• Polarizability: 22.326794 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.235

Product Information

• Purity: 95%