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

• ChemBase ID: 241214
• Molecular Formular: C7H11N3O3
• Molecular Mass: 185.18054
• Monoisotopic Mass: 185.08004123
• SMILES: n1n(cc(n1)CCO)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cc(nn1)CCO
• InChI: InChI=1S/C7H11N3O3/c1-13-7(12)5-10-4-6(2-3-11)8-9-10/h4,11H,2-3,5H2,1H3
• InChIKey: CVWNVAUOPWCYSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22421832
• PubChem SID: 164297124
• PubChem CID: 71756732

CALCULATED PROPERTIES

• Acid pKa: 15.523152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8047614
• LogD (pH = 7.4): -0.8047578
• Log P: -0.8047577
• Molar Refractivity: 55.1652 cm^3
• Polarizability: 16.919807 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.468

Product Information

• Purity: 95%