methyl 2-methoxypyridine-4-carboxylate

• ChemBase ID: 44547
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: C(=O)(c1cc(ncc1)OC)OC
• Canonical SMILES: COc1nccc(c1)C(=O)OC
• InChI: InChI=1S/C8H9NO3/c1-11-7-5-6(3-4-9-7)8(10)12-2/h3-5H,1-2H3
• InChIKey: KVFSHVOCUQNUNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methoxypyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-methoxypyridine-4-carboxylate
• Synonyms: Methyl 2-methoxyisonicotinate; Methyl 2-methoxypyridine-4-carboxylate; Methyl 2-methoxyisonicotinate 97%

Database IDs

• CAS Number: 26156-51-4
• MDL Number: MFCD08436071
• PubChem SID: 162049310
• PubChem CID: 14223465

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1958064
• LogD (pH = 7.4): 1.1958362
• Log P: 1.1958367
• Molar Refractivity: 42.7031 cm^3
• Polarizability: 16.415794 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38 °C; 36-38°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%