1-(2-ethoxy-2-oxoethyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 44164
• Molecular Formular: C7H9N3O4
• Molecular Mass: 199.16406
• Monoisotopic Mass: 199.05930578
• SMILES: c1(nnn(c1)CC(=O)OCC)C(=O)O
• Canonical SMILES: CCOC(=O)Cn1cc(nn1)C(=O)O
• InChI: InChI=1S/C7H9N3O4/c1-2-14-6(11)4-10-3-5(7(12)13)8-9-10/h3H,2,4H2,1H3,(H,12,13)
• InChIKey: RNYAMVYVWUVUFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxy-2-oxoethyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-ethoxy-2-oxoethyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(2-Ethoxy-2-oxoethyl)-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11553045
• PubChem SID: 162048927
• PubChem CID: 12160911

CALCULATED PROPERTIES

• Acid pKa: 3.0234127
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.397014
• LogD (pH = 7.4): -3.4274206
• Log P: 0.044348586
• Molar Refractivity: 55.8049 cm^3
• Polarizability: 16.989529 Å^3
• Polar Surface Area: 94.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 191 °C; 190-191°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%