methyl 5-methoxypyridine-3-carboxylate

• ChemBase ID: 32434
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(cncc(c1)C(=O)OC)OC
• Canonical SMILES: COc1cncc(c1)C(=O)OC
• InChI: InChI=1S/C8H9NO3/c1-11-7-3-6(4-9-5-7)8(10)12-2/h3-5H,1-2H3
• InChIKey: JIRJAOSTLIQOCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methoxypyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-methoxypyridine-3-carboxylate
• Synonyms: Methyl 5-methoxy-3-pyridinecarboxylate; Methyl 5-methoxypyridine-3-carboxylate; Methyl 5-methoxynicotinate; 5-甲氧基-3-吡啶羧酸甲酯; 5-甲氧基吡啶-3-羧酸甲酯

Database IDs

• CAS Number: 29681-46-7
• MDL Number: MFCD09265109
• PubChem SID: 160995741; 24885402
• PubChem CID: 16218325

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.60040194
• LogD (pH = 7.4): 0.60136676
• Log P: 0.6013791
• Molar Refractivity: 42.3896 cm^3
• Polarizability: 16.413137 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-59 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%; 97%
• Linear Formula: CH3OC5H3NCOOCH3

DETAILS

Sigma Aldrich - 677884

Packaging
1 g in glass bottle
250 mg in glass bottle