2-[bis(2-hydroxyethyl)amino]ethan-1-ol; 2-hydroxybenzoic acid

• ChemBase ID: 130042
• Molecular Formular: C13H21NO6
• Molecular Mass: 287.30894
• Monoisotopic Mass: 287.1368874
• SMILES: O=C(O)c1ccccc1O.OCCN(CCO)CCO
• Canonical SMILES: OC(=O)c1ccccc1O.OCCN(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: 2-[bis(2-hydroxyethyl)amino]ethan-1-ol; 2-hydroxybenzoic acid
• IUPAC Traditional name: salicylic; triethanolamine
• Synonyms: Trolamine salicylate

Database IDs

• CAS Number: 2174-16-5
• PubChem SID: 162224327
• PubChem CID: 25213
• Chemspider ID: 23549
• Wikipedia Title: Trolamine_salicylate

CALCULATED PROPERTIES

• Acid pKa: 2.7897391
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6725287
• LogD (pH = 7.4): -1.5175761
• Log P: 1.9772635
• Molar Refractivity: 35.2951 cm^3
• Polarizability: 13.298781 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true