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

• ChemBase ID: 17761
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: n1(c2c(cccc2)OC)c(c(nn1)C(=O)O)C
• Canonical SMILES: COc1ccccc1n1nnc(c1C)C(=O)O
• InChI: InChI=1S/C11H11N3O3/c1-7-10(11(15)16)12-13-14(7)8-5-3-4-6-9(8)17-2/h3-6H,1-2H3,(H,15,16)
• InChIKey: XDIJXIDIHIYINO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 210159-13-0
• MDL Number: MFCD07397771
• PubChem SID: 160981068
• PubChem CID: 6494329

CALCULATED PROPERTIES

• Acid pKa: 2.8474333
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.83639
• LogD (pH = 7.4): -1.7266753
• Log P: 1.7635118
• Molar Refractivity: 61.2738 cm^3
• Polarizability: 23.188873 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.73
• Hydrophobicity(logP): 1.792

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%