tris(2-hydroxyethyl)azanium 2-hydroxybenzoate

• ChemBase ID: 157639
• Molecular Formular: C13H21NO6
• Molecular Mass: 287.30894
• Monoisotopic Mass: 287.1368874
• SMILES: c1ccc(c(c1)C(=O)[O-])O.C(CO)[NH+](CCO)CCO
• Canonical SMILES: [O-]C(=O)c1ccccc1O.OCC[NH+](CCO)CCO
• InChI: InChI=1S/C7H6O3.C6H15NO3/c8-6-4-2-1-3-5(6)7(9)10;8-4-1-7(2-5-9)3-6-10/h1-4,8H,(H,9,10);8-10H,1-6H2
• InChIKey: UEVAMYPIMMOEFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(2-hydroxyethyl)azanium 2-hydroxybenzoate
• IUPAC Traditional name: tris(2-hydroxyethyl)azanium salicylate
• Synonyms: TEA salicylate; Triethanolamine salicylate; Triethanolaminium salicylate; Tris(2-hydroxyethyl)ammonium 2-hydroxybenzoate; Trolamine salicylate

Database IDs

• CAS Number: 2174-16-5
• EC Number: 218-531-3
• Beilstein Number: 7451205
• PubChem SID: 162251776
• PubChem CID: 69594019

CALCULATED PROPERTIES

• Acid pKa: 2.7897391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6725287
• LogD (pH = 7.4): -1.5175761
• Log P: 1.9772635
• Molar Refractivity: 46.1322 cm^3
• Polarizability: 13.208861 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C13H21NO6