4-methoxypyridine

• ChemBase ID: 70372
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: c1cc(ccn1)OC
• Canonical SMILES: COc1ccncc1
• InChI: InChI=1S/C6H7NO/c1-8-6-2-4-7-5-3-6/h2-5H,1H3
• InChIKey: XQABVLBGNWBWIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxypyridine
• IUPAC Traditional name: 4-methoxypyridine
• Synonyms: 4-Methoxypyridine; 4-Methoxypyridine; 4-甲氧基吡啶

Database IDs

• CAS Number: 620-08-6; 210-624-7
• EC Number: 210-624-7
• MDL Number: MFCD00674049
• Beilstein Number: 108211
• PubChem SID: 24869720; 162036092
• PubChem CID: 69278

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.1441437
• LogD (pH = 7.4): 0.5496997
• Log P: 0.5979021
• Molar Refractivity: 30.3643 cm^3
• Polarizability: 11.942049 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless to light yellow liquid
• Melting Point: 4 - 6°C; 4°C; 4°C
• Boiling Point: 108-111 °C/65 mmHg(lit.); 191°C; 191°C
• Flash Point: 165.2 °F; 74 °C; 74°C; 74°C(165°F)
• Density: 1.075; 1.075 g/mL at 25 °C(lit.)
• Refractive Index: 1.5210; n20/D 1.516(lit.)
• Hydrophobicity(logP): 1.065

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 95+%; 97%; 98%; 98+%; 99%
• Empirical Formula (Hill Notation): C6H7NO

DETAILS

Sigma Aldrich - 460621

Application
Used in an efficient construction of dihyropyridin-4-ones potential ligands for neuronal nicotinic acetycholine receptors.1
Packaging
5, 25 mL in glass bottle