potassium 2-(1H-1,2,3-benzotriazol-1-yloxy)acetate

• ChemBase ID: 233918
• Molecular Formular: C8H6KN3O3
• Molecular Mass: 231.24984
• Monoisotopic Mass: 231.00462275
• SMILES: n1n(c2c(n1)cccc2)OCC(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)COn1nnc2c1cccc2.[K+]
• InChI: InChI=1S/C8H7N3O3.K/c12-8(13)5-14-11-7-4-2-1-3-6(7)9-10-11;/h1-4H,5H2,(H,12,13);/q;+1/p-1
• InChIKey: CAECLUDERUIMDO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-(1H-1,2,3-benzotriazol-1-yloxy)acetate
• IUPAC Traditional name: potassium 2-(1,2,3-benzotriazol-1-yloxy)acetate
• Synonyms: potassium (1H-1,2,3-benzotriazol-1-yloxy)acetate

Database IDs

• MDL Number: MFCD07852082
• PubChem SID: 164289828
• PubChem CID: 23670829

CALCULATED PROPERTIES

• Acid pKa: 3.475209
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5306323
• LogD (pH = 7.4): -2.897738
• Log P: 0.48492116
• Molar Refractivity: 67.546 cm^3
• Polarizability: 18.58396 Å^3
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.957

Product Information

• Purity: 95%