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

• ChemBase ID: 40210
• Molecular Formular: C13H12ClN3O4
• Molecular Mass: 309.70508
• Monoisotopic Mass: 309.05163356
• SMILES: c1(c(nnn1c1ccc(cc1)Cl)C(=O)OC)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(nnn1c1ccc(cc1)Cl)C(=O)OC
• InChI: InChI=1S/C13H12ClN3O4/c1-20-11(18)7-10-12(13(19)21-2)15-16-17(10)9-5-3-8(14)4-6-9/h3-6H,7H2,1-2H3
• InChIKey: FVQVKYBLTAVZLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 114462-77-0
• MDL Number: MFCD00100191
• PubChem SID: 162044973
• PubChem CID: 2825088

CALCULATED PROPERTIES

• Acid pKa: 18.53975
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1752038
• LogD (pH = 7.4): 2.1752038
• Log P: 2.1752038
• Molar Refractivity: 75.189 cm^3
• Polarizability: 29.21717 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126 °C; 124-126°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%