N-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide

• ChemBase ID: 42942
• Molecular Formular: C7H8N4O3
• Molecular Mass: 196.16342
• Monoisotopic Mass: 196.05964014
• SMILES: C(=O)(c1ncc(/C(=N/O)/N)cc1)NO
• Canonical SMILES: ONC(=O)c1ccc(cn1)/C(=N/O)/N
• InChI: InChI=1S/C7H8N4O3/c8-6(10-13)4-1-2-5(9-3-4)7(12)11-14/h1-3,13-14H,(H2,8,10)(H,11,12)
• InChIKey: BNCMEOCJBZUAFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide
• IUPAC Traditional name: N-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide
• Synonyms: 5-[Amino(hydroxyimino)methyl]-N-hydroxy-2-pyridinecarboxamide

Database IDs

• MDL Number: MFCD11840971
• PubChem SID: 162047705
• PubChem CID: 45588229

CALCULATED PROPERTIES

• Acid pKa: 8.893483
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.0962337
• LogD (pH = 7.4): -1.1075053
• Log P: -1.093831
• Molar Refractivity: 47.3943 cm^3
• Polarizability: 17.439167 Å^3
• Polar Surface Area: 120.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 202 (dec) °C; 201-202°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%