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

• ChemBase ID: 111419
• Molecular Formular: C6H17NO6Ti
• Molecular Mass: 247.06928
• Monoisotopic Mass: 247.05353357
• SMILES: O[Ti](=O)O.OCCN(CCO)CCO
• Canonical SMILES: O[Ti](=O)O.OCCN(CCO)CCO
• InChI: InChI=1S/C6H15NO3.2H2O.O.Ti/c8-4-1-7(2-5-9)3-6-10;;;;/h8-10H,1-6H2;2*1H2;;/q;;;;+2/p-2
• InChIKey: STCKOPNJHMOFLB-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[bis(2-hydroxyethyl)amino]ethan-1-ol; oxotitaniumdiol
• IUPAC Traditional name: TEA; oxotitaniumdiol
• Synonyms: TRIETHANOLAMINE TITANATE TECHNICAL GRADE

Database IDs

• PubChem SID: 162106511
• PubChem CID: 20393516

CALCULATED PROPERTIES

• Acid pKa: 15.115809
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.7145576
• LogD (pH = 7.4): -2.9557004
• Log P: -1.8801366
• Molar Refractivity: 38.864998 cm^3
• Polarizability: 15.211721 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Grade: TECHNICAL

DETAILS

MP Biomedicals - 05219107

MP Biomedicals Rare Chemical collection