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

• ChemBase ID: 266417
• Molecular Formular: C9H15N3O4
• Molecular Mass: 229.2331
• Monoisotopic Mass: 229.10625598
• SMILES: c1(nnn(c1)CC(OCC)OCC)C(=O)O
• Canonical SMILES: CCOC(Cn1nnc(c1)C(=O)O)OCC
• InChI: InChI=1S/C9H15N3O4/c1-3-15-8(16-4-2)6-12-5-7(9(13)14)10-11-12/h5,8H,3-4,6H2,1-2H3,(H,13,14)
• InChIKey: IPMSRRWEOUHHAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209667
• PubChem SID: 164322327
• PubChem CID: 47002694

CALCULATED PROPERTIES

• Acid pKa: 3.0240865
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4315522
• LogD (pH = 7.4): -2.4624808
• Log P: 1.0092062
• Molar Refractivity: 66.5244 cm^3
• Polarizability: 21.12856 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 0.196

Product Information

• Purity: 95%