tert-butyl 2-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]acetate

• ChemBase ID: 237997
• Molecular Formular: C9H15N3O3
• Molecular Mass: 213.2337
• Monoisotopic Mass: 213.11134136
• SMILES: n1n(cc(n1)CO)CC(=O)OC(C)(C)C
• Canonical SMILES: OCc1nnn(c1)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H15N3O3/c1-9(2,3)15-8(14)5-12-4-7(6-13)10-11-12/h4,13H,5-6H2,1-3H3
• InChIKey: ZIKQEFBJVMVLHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]acetate
• IUPAC Traditional name: tert-butyl 2-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]acetate
• Synonyms: tert-butyl 2-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]acetate

Database IDs

• MDL Number: MFCD22375320
• PubChem SID: 164293907
• PubChem CID: 71756059

CALCULATED PROPERTIES

• Acid pKa: 13.896314
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.012188229
• LogD (pH = 7.4): 0.012189018
• Log P: 0.012189168
• Molar Refractivity: 64.2714 cm^3
• Polarizability: 20.624401 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.23

Product Information

• Purity: 95%