5-(carboxymethyl)-1-(4-methoxyphenyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 40963
• Molecular Formular: C12H11N3O5
• Molecular Mass: 277.23284
• Monoisotopic Mass: 277.06987047
• SMILES: c1(c(nnn1c1ccc(cc1)OC)C(=O)O)CC(=O)O
• Canonical SMILES: COc1ccc(cc1)n1nnc(c1CC(=O)O)C(=O)O
• InChI: InChI=1S/C12H11N3O5/c1-20-8-4-2-7(3-5-8)15-9(6-10(16)17)11(12(18)19)13-14-15/h2-5H,6H2,1H3,(H,16,17)(H,18,19)
• InChIKey: AOAXTDWLQWKTNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(carboxymethyl)-1-(4-methoxyphenyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 5-(carboxymethyl)-1-(4-methoxyphenyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 5-(Carboxymethyl)-1-(4-methoxyphenyl)-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD05021856
• PubChem SID: 162045726
• PubChem CID: 2763732

CALCULATED PROPERTIES

• Acid pKa: 2.7846956
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.3978488
• LogD (pH = 7.4): -5.7239943
• Log P: 1.1216998
• Molar Refractivity: 67.3092 cm^3
• Polarizability: 25.714968 Å^3
• Polar Surface Area: 114.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 201 °C; 200-201°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%