2,11,12,17-tetraoxa-5λ5,8λ5-diaza-1-titanapentacyclo[6.3.3.31,5.01,5.01,8]heptadecane-5,8-bis(ylium)-1,1-diuide

• ChemBase ID: 296626
• Molecular Formular: C10H20N2O4Ti
• Molecular Mass: 280.1438
• Monoisotopic Mass: 280.09025343
• SMILES: C1C[N+]23CCO[Ti-2]452([N+]1(CCO4)CCO5)OCC3
• Canonical SMILES: C1C[N+]23[Ti-2]45(O1)(OCC2)OCC[N+]5(CC3)CCO4
• InChI: InChI=1S/C10H20N2O4.Ti/c13-7-3-11(4-8-14)1-2-12(5-9-15)6-10-16;/h1-10H2;/q-4;+4
• InChIKey: HSISIFZIBVZEQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,11,12,17-tetraoxa-5λ^5,8λ^5-diaza-1-titanapentacyclo[6.3.3.3^1,^5.0^1,^5.0^1,^8]heptadecane-5,8-bis(ylium)-1,1-diuide
• IUPAC Traditional name: 2,11,12,17-tetraoxa-5λ^5,8λ^5-diaza-1-titanapentacyclo[6.3.3.3^1,^5.0^1,^5.0^1,^8]heptadecane-5,8-bis(ylium)-1,1-diuide
• Synonyms: [2,2',2'',2'''-(Ethanediyldinitrilo)tetrakis(ethoxy)-N,N',O,O',O'',O''']titanium(IV); N,N,N',N'-Tetrakis(2-ethoxy)ethylediamine titanium(IV); VERTEC® LAC1000; VERTEC® LAC1000

Database IDs

• CAS Number: 17476-13-0
• MDL Number: MFCD11113032
• PubChem SID: 180682157
• PubChem CID: 73995115

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.32034838
• LogD (pH = 7.4): -0.32034838
• Log P: -0.32034838
• Molar Refractivity: 59.5228 cm^3
• Polarizability: 25.601639 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A