methyl 6-methoxypyridine-3-carboxylate

• ChemBase ID: 65415
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1cc(cnc1OC)C(=O)OC
• Canonical SMILES: COc1ccc(cn1)C(=O)OC
• InChI: InChI=1S/C8H9NO3/c1-11-7-4-3-6(5-9-7)8(10)12-2/h3-5H,1-2H3
• InChIKey: OVLDWZNVBDRZNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-methoxypyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-methoxypyridine-3-carboxylate
• Synonyms: Methyl 2-methoxy-5-pyridinecarboxylate; Methyl 6-methoxypyridine-3-carboxylate; 2-Methoxy-5-(methoxycarbonyl)pyridine; Methyl 6-methoxynicotinate; 6-Methoxynicotinic acid methyl ester; 6-Methoxynicotinic acid methyl ester; Methyl 6-methoxynicotinate; 6-甲氧基烟碱甲酯

Database IDs

• CAS Number: 26218-80-4
• MDL Number: MFCD00674130
• PubChem SID: 162031154
• PubChem CID: 586039

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1958224
• LogD (pH = 7.4): 1.1958364
• Log P: 1.1958367
• Molar Refractivity: 42.7031 cm^3
• Polarizability: 16.415222 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 48-53°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%