methyl 5-(2-methoxy-2-oxoethyl)-1-(4-methoxyphenyl)-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 40215
• Molecular Formular: C14H15N3O5
• Molecular Mass: 305.286
• Monoisotopic Mass: 305.1011706
• SMILES: c1(c(nnn1c1ccc(cc1)OC)C(=O)OC)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(nnn1c1ccc(cc1)OC)C(=O)OC
• InChI: InChI=1S/C14H15N3O5/c1-20-10-6-4-9(5-7-10)17-11(8-12(18)21-2)13(15-16-17)14(19)22-3/h4-7H,8H2,1-3H3
• InChIKey: HRKZOCVXWPNZBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2-methoxy-2-oxoethyl)-1-(4-methoxyphenyl)-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 5-(2-methoxy-2-oxoethyl)-1-(4-methoxyphenyl)-1,2,3-triazole-4-carboxylate
• Synonyms: Methyl 5-(2-methoxy-2-oxoethyl)-1-(4-methoxy-phenyl)-1H-1,2,3-triazole-4-carboxylate; methyl 5-(2-methoxy-2-oxoethyl)-1-(4-methoxyphenyl)-1H-1,2,3-triazole-4-carboxylate

Database IDs

• MDL Number: MFCD00138716
• PubChem SID: 162044978
• PubChem CID: 2768557

CALCULATED PROPERTIES

• Acid pKa: 18.539743
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4134879
• LogD (pH = 7.4): 1.413488
• Log P: 1.413488
• Molar Refractivity: 76.8474 cm^3
• Polarizability: 29.842373 Å^3
• Polar Surface Area: 92.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82 °C; 80-82°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%