2-{2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yloxy}ethan-1-ol

• ChemBase ID: 148215
• Molecular Formular: C8H17NO5Si
• Molecular Mass: 235.30978
• Monoisotopic Mass: 235.08759918
• SMILES: C1CO[Si]2(OCCN1CCO2)OCCO
• Canonical SMILES: OCCO[Si]12OCCN(CCO1)CCO2
• InChI: InChI=1S/C8H17NO5Si/c10-4-8-14-15-11-5-1-9(2-6-12-15)3-7-13-15/h10H,1-8H2
• InChIKey: JVOMIJYJKIUFIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yloxy}ethan-1-ol
• IUPAC Traditional name: 2-{2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yloxy}ethanol
• Synonyms: 2-(2,8,9-Trioxa-5-aza-1-silabicyclo[3.3.3]undec-1-yloxy)ethanol; Silatrane glycol; 2-(2,8,9-三氧杂-5-氮杂-1-硅杂二环[3.3.3]十一烷-1-基氧基)乙醇; 杂氮硅三环乙二醇

Database IDs

• CAS Number: 56929-77-2
• MDL Number: MFCD01632656
• PubChem SID: 24871351; 162242392
• PubChem CID: 4409394

CALCULATED PROPERTIES

• Acid pKa: 15.138281
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7172054
• LogD (pH = 7.4): -0.8460111
• Log P: -0.8088
• Molar Refractivity: 48.561 cm^3
• Polarizability: 22.022247 Å^3
• Polar Surface Area: 60.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 347 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Impurities: <10% ethylene glycol
• Linear Formula: N(CH2CH2O)3SiOCH2CH2OH

DETAILS

Sigma Aldrich - 477273

Packaging
10 g in glass bottle