methyl 2-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]acetate

• ChemBase ID: 240799
• Molecular Formular: C7H11N3O3
• Molecular Mass: 185.18054
• Monoisotopic Mass: 185.08004123
• SMILES: c1(nnn(c1)CC(=O)OC)C(O)C
• Canonical SMILES: COC(=O)Cn1nnc(c1)C(O)C
• InChI: InChI=1S/C7H11N3O3/c1-5(11)6-3-10(9-8-6)4-7(12)13-2/h3,5,11H,4H2,1-2H3
• InChIKey: MXGRRFUCRGENRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22392219
• PubChem SID: 164296709
• PubChem CID: 71756634

CALCULATED PROPERTIES

• Acid pKa: 13.812209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47300705
• LogD (pH = 7.4): -0.47300643
• Log P: -0.47300625
• Molar Refractivity: 54.9597 cm^3
• Polarizability: 16.986694 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.158

Product Information

• Purity: 95%