4-Pyridinecarboxaldehyde N-Oxide - CAS 7216-42-4
Catalog: |
BB034559 |
Product Name: |
4-Pyridinecarboxaldehyde N-Oxide |
CAS: |
7216-42-4 |
Synonyms: |
Isonicotinaldehyde 1-oxide; 4-Formylpyridine 1-oxide; 4-Pyridinecarboxaldehyde, 1-oxide; pyridine-N-oxide-4-carbaldehyde; 1-oxy-pyridine-4-carbaldehyde |
IUPAC Name: | 1-oxidopyridin-1-ium-4-carbaldehyde |
Description: | 4-Pyridinecarboxaldehyde N-Oxide (CAS# 7216-42-4) is an impurity of Donepezil (D531750), a nootropic. An inhibitor of acetylcholinesterase. Also a reagent in the preparation of pyridine N-oxides. |
Molecular Weight: | 123.11 |
Molecular Formula: | C6H5NO2 |
Canonical SMILES: | C1=C[N+](=CC=C1C=O)[O-] |
InChI: | InChI=1S/C6H5NO2/c8-5-6-1-3-7(9)4-2-6/h1-5H |
InChI Key: | ZAZQKVZJRMHPQP-UHFFFAOYSA-N |
Boiling Point: | 367.7 ℃ at 760 mmHg |
Melting Point: | 150-152 ℃ |
Purity: | ≥ 95 % |
Density: | 1.160 g/cm3 (Predicted) |
Solubility: | Soluble in Methylene Chloride (25 mg/mL) |
Appearance: | White to yellow powder or crystal |
Storage: | -20 ℃ |
MDL: | MFCD00167384 |
LogP: | 0.92760 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
US-2017360801-A1 | Bromodomain inhibitor as adjuvant in cancer immunotherapy | 20141205 |
US-10813939-B2 | Bromodomain inhibitor as adjuvant in cancer immunotherapy | 20141205 |
JP-2013201072-A | Non-aqueous electrolyte air battery | 20120326 |
US-2015191439-A1 | Inhibitors targeting drug-resistant influenza a | 20111206 |
US-9884832-B2 | Inhibitors targeting drug-resistant influenza A | 20111206 |
Complexity: | 97.2 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 123.032028402 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 123.032028402 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 42.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -1.2 |
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