ethyl 3-[(6-methylpyrazin-2-yl)oxy]benzoate

• ChemBase ID: 76008
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: O(c1nc(cnc1)C)c1cccc(c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cccc(c1)Oc1cncc(n1)C
• InChI: InChI=1S/C14H14N2O3/c1-3-18-14(17)11-5-4-6-12(7-11)19-13-9-15-8-10(2)16-13/h4-9H,3H2,1-2H3
• InChIKey: ALDBUDYDJSLBJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(6-methylpyrazin-2-yl)oxy]benzoate
• IUPAC Traditional name: ethyl 3-[(6-methylpyrazin-2-yl)oxy]benzoate
• Synonyms: ethyl 3-[(6-methylpyrazin-2-yl)oxy]benzoate; Ethyl 3-[(6-methylpyrazin-2-yl)oxy]benzoate 97%

Database IDs

• CAS Number: 906352-99-6
• MDL Number: MFCD09702407
• PubChem SID: 162040926
• PubChem CID: 24229683

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1242988
• LogD (pH = 7.4): 2.1243007
• Log P: 2.1243007
• Molar Refractivity: 69.6639 cm^3
• Polarizability: 26.9041 Å^3
• Polar Surface Area: 61.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50.5-51.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%