2-{[(1-carboxyethoxy)dihydroxytitanio]oxy}propanoic acid diamine

• ChemBase ID: 146271
• Molecular Formular: C6H18N2O8Ti
• Molecular Mass: 294.08272
• Monoisotopic Mass: 294.05426185
• SMILES: CC(C(=O)O)O[Ti](O)(O)OC(C)C(=O)O.N.N
• Canonical SMILES: CC(C(=O)O)O[Ti](OC(C(=O)O)C)(O)O.N.N
• InChI: InChI=1S/2C3H5O3.2H3N.2H2O.Ti/c2*1-2(4)3(5)6;;;;;/h2*2H,1H3,(H,5,6);2*1H3;2*1H2;/q2*-1;;;;;+4/p-2
• InChIKey: XRASGLNHKOPXQL-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1-carboxyethoxy)dihydroxytitanio]oxy}propanoic acid diamine
• IUPAC Traditional name: 2-{[(1-carboxyethoxy)dihydroxytitanio]oxy}propanoic acid diamine
• Synonyms: Dihydroxybis(ammonium lactato)titanium solution; Titanium(IV) bis(ammonium lactato)dihydroxide solution; 二(2-羟基丙酸)二氢氧化二铵合钛 溶液

Database IDs

• CAS Number: 65104-06-5
• MDL Number: MFCD00072736
• PubChem SID: 162240470; 24864210
• PubChem CID: 103177

CALCULATED PROPERTIES

• Acid pKa: 2.7511747
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -5.289777
• LogD (pH = 7.4): -7.691512
• Log P: -0.5304
• Molar Refractivity: 40.38 cm^3
• Polarizability: 19.57766 Å^3
• Polar Surface Area: 133.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 118.4 °F; 48 °C
• Density: 1.222 g/mL at 25 °C
• Refractive Index: n20/D 1.438
• Vapor Pressure: 0.51 psi ( 20 °C); 3.19 psi ( 55 °C)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H319
• GHS Precautionary statements: P305 + P351 + P338
• RID/ADR: UN 1993 3/PG 3

Product Information

• Concentration: 50 wt. % in H2O
• Linear Formula: [CH3CH(O-)CO2NH4]2Ti(OH)2

DETAILS

Sigma Aldrich - 388165

Packaging
100, 500 mL in glass bottle