2-[1-(2,2-diethoxyethyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol

• ChemBase ID: 270971
• Molecular Formular: C10H19N3O3
• Molecular Mass: 229.27616
• Monoisotopic Mass: 229.14264148
• SMILES: n1n(cc(n1)CCO)CC(OCC)OCC
• Canonical SMILES: OCCc1nnn(c1)CC(OCC)OCC
• InChI: InChI=1S/C10H19N3O3/c1-3-15-10(16-4-2)8-13-7-9(5-6-14)11-12-13/h7,10,14H,3-6,8H2,1-2H3
• InChIKey: UTZMWKXSRLACMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,2-diethoxyethyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(2,2-diethoxyethyl)-1,2,3-triazol-4-yl]ethanol
• Synonyms: 2-[1-(2,2-diethoxyethyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol

Database IDs

• MDL Number: MFCD17977039
• PubChem SID: 164326881
• PubChem CID: 50988016

CALCULATED PROPERTIES

• Acid pKa: 15.524094
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.51690394
• LogD (pH = 7.4): 0.5169078
• Log P: 0.5169079
• Molar Refractivity: 70.6333 cm^3
• Polarizability: 22.910864 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.953

Product Information

• Purity: 95%