2-[4-(2-methoxyethoxy)phenyl]-5-methyl-2H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 276181
• Molecular Formular: C13H15N3O4
• Molecular Mass: 277.2759
• Monoisotopic Mass: 277.10625598
• SMILES: COCCOc1ccc(cc1)n1nc(C)c(n1)C(=O)O
• Canonical SMILES: COCCOc1ccc(cc1)n1nc(c(n1)C)C(=O)O
• InChI: InChI=1S/C13H15N3O4/c1-9-12(13(17)18)15-16(14-9)10-3-5-11(6-4-10)20-8-7-19-2/h3-6H,7-8H2,1-2H3,(H,17,18)
• InChIKey: TXLIDMQFLDPUBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methoxyethoxy)phenyl]-5-methyl-2H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 2-[4-(2-methoxyethoxy)phenyl]-5-methyl-1,2,3-triazole-4-carboxylic acid
• Synonyms: 2-[4-(2-methoxyethoxy)phenyl]-5-methyl-2H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD18917431
• PubChem SID: 164332091
• PubChem CID: 54594043

CALCULATED PROPERTIES

• Acid pKa: 2.7953353
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7911407
• LogD (pH = 7.4): -2.7610362
• Log P: 0.8711
• Molar Refractivity: 82.65 cm^3
• Polarizability: 27.560966 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 2.232

Product Information

• Purity: 95%