4-methoxypyridin-1-ium-1-olate hydrate

• ChemBase ID: 109120
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: O.COc1cc[n+]([O-])cc1
• Canonical SMILES: COc1cc[n+](cc1)[O-].O
• InChI: InChI=1S/C6H7NO2.H2O/c1-9-6-2-4-7(8)5-3-6;/h2-5H,1H3;1H2
• InChIKey: ABJMARLKAXBQBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxypyridin-1-ium-1-olate hydrate
• IUPAC Traditional name: 4-methoxypyridin-1-ium-1-olate hydrate
• Synonyms: 4-METHOXYPYRIDINE-N-OXIDE; 4-Methoxypyridine N-oxide hydrate; 4-Methoxypyridine 1-Oxide Hydrate; NSC 27964 Hydrate; p-Methoxypyridine N-Oxide Hydrate; 4-Methoxypyridine N-Oxide Hydrate; 4-甲氧基吡啶 N-氧化物 水合物

Database IDs

• CAS Number: 207511-18-0; 1122-96-9
• EC Number: 214-367-1
• MDL Number: MFCD00149410
• PubChem SID: 162094508; 24861680
• PubChem CID: 16212293

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.66227865
• LogD (pH = 7.4): -0.6622551
• Log P: -0.6622548
• Molar Refractivity: 34.0538 cm^3
• Polarizability: 12.429169 Å^3
• Polar Surface Area: 34.69 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Orange Solid
• Melting Point: 78-81°C; 82-85 °C(lit.)

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 97%
• Empirical Formula (Hill Notation): C6H7NO2 · xH2O

DETAILS

MP Biomedicals - 05209918

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 349461

Packaging
10 g in glass bottle

Toronto Research Chemicals - M267130

A heteroaromatic N-oxide used as a nucleophilic catalyst in oligonucleotide synthesis and free radical polymerization.

REFERENCES

• Detrembleur, C. et al.: Macromol., 31, 7115 (1998)
• Efimov, V.A. et al.: Bioact. Mol., 3, 23 (1998)
• Efimov, V.A, et al.: Nucleic Acid Res., 13, 3651 (1998)