N'-hydroxypyridine-4-carboximidamide

• ChemBase ID: 79411
• Molecular Formular: C6H7N3O
• Molecular Mass: 137.13928
• Monoisotopic Mass: 137.05891186
• SMILES: N(=C(\c1ccncc1)/N)/O
• 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: N'-hydroxypyridine-4-carboximidamide; (Z)-N'-hydroxypyridine-4-carboximidamide
• IUPAC Traditional name: N'-hydroxypyridine-4-carboximidamide; (Z)-N'-hydroxypyridine-4-carboximidamide
• Synonyms: Pyridine-4-carboxamide oxime; N'-Hydroxypyridine-4-carboximidamide; Isonicotinamide oxime; 4-Pyridylamidoxime; 4-Pyridylamidoxime; (Z)-N'-hydroxyisonicotinimidamide; 异烟碱氨肟; 4-吡啶基偕胺肟

Database IDs

• CAS Number: 1594-57-6
• MDL Number: MFCD00125873
• PubChem SID: 162044174; 24878636
• 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: 128-133 °C(lit.); 193-195°C
• Partition Coefficient: 0.233

Safety Information

• Storage Warning: Irritant
• RTECS: NS1050000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C6H7N3O

DETAILS

Sigma Aldrich - 542806

Packaging
1, 5 g in glass bottle