(E)-N'-hydroxypyridine-4-carboximidamide

• ChemBase ID: 32161
• Molecular Formular: C6H7N3O
• Molecular Mass: 137.13928
• Monoisotopic Mass: 137.05891186
• SMILES: C(=N\O)(\c1ccncc1)/N
• Canonical SMILES: O/N=C(\c1ccncc1)/N
• InChI: InChI=1S/C6H7N3O/c7-6(9-10)5-1-3-8-4-2-5/h1-4,10H,(H2,7,9)
• InChIKey: ZUUATXHRJFHSGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxypyridine-4-carboximidamide
• IUPAC Traditional name: (E)-N'-hydroxypyridine-4-carboximidamide
• Synonyms: N'-Hydroxy-4-pyridinecarboximidamide; N'-hydroxypyridine-4-carboximidamide; 4-Pyridylamidoxime; Pyridine-4-carboxamidoxime; Isonicotinamidoxime; 异烟碱氨肟

Database IDs

• CAS Number: 1594-57-6
• MDL Number: MFCD00125873
• PubChem SID: 160995468
• PubChem CID: 5355713

CALCULATED PROPERTIES

• Acid pKa: 11.364196
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.35149735
• LogD (pH = 7.4): -0.32750365
• Log P: -0.32713985
• Molar Refractivity: 36.9233 cm^3
• Polarizability: 13.827816 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190°C(dec); 199 - 203 °C; 212-216°C
• Hydrophobicity(logP): -0.82

Safety Information

• Storage Warning: IRRITANT
• RTECS: NS1050000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 97%