6-{[(tert-butyldimethylsilyl)oxy]methyl}-2-(3-{[(tert-butyldimethylsilyl)oxy]methyl}aziridin-2-yl)-3-oxa-1-azabicyclo[3.1.0]hexan-4-ol

• ChemBase ID: 141680
• Molecular Formular: C20H42N2O4Si2
• Molecular Mass: 430.72948
• Monoisotopic Mass: 430.2683109
• SMILES: CC(C)(C)[Si](C)(C)OCC1C(N1)C1N2C(C2C(O1)O)CO[Si](C)(C)C(C)(C)C
• Canonical SMILES: OC1OC(N2C1C2CO[Si](C(C)(C)C)(C)C)C1NC1CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C20H42N2O4Si2/c1-19(2,3)27(7,8)24-11-13-15(21-13)17-22-14(16(22)18(23)26-17)12-25-28(9,10)20(4,5)6/h13-18,21,23H,11-12H2,1-10H3
• InChIKey: TVJBDLSJTDKBNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(tert-butyldimethylsilyl)oxy]methyl}-2-(3-{[(tert-butyldimethylsilyl)oxy]methyl}aziridin-2-yl)-3-oxa-1-azabicyclo[3.1.0]hexan-4-ol
• IUPAC Traditional name: 6-{[(tert-butyldimethylsilyl)oxy]methyl}-2-(3-{[(tert-butyldimethylsilyl)oxy]methyl}aziridin-2-yl)-3-oxa-1-azabicyclo[3.1.0]hexan-4-ol
• Synonyms: 6-[(tert-Butyldimethylsilyloxy)methyl]-2-[3-[(tert-butyldimethylsilyloxy)methyl]-2-aziridinyl]-3-oxa-1-azabicyclo[3.1.0]hexan-4-ol; 3-[(tert-Butyldimethylsilyloxy)methyl]aziridine-2-carboxaldehyde dimer; 6-[(叔丁基二甲基硅氧基)甲基]-2-[3-[(叔丁基二甲基硅氧基)甲基]-2-氮丙啶基]-3-氧杂-1-氮杂双环[3.1.0]己烷-4-醇; 3-[(叔丁基二甲基硅氧基)甲基]氮杂环丙烷-2-甲醛二聚物

Database IDs

• CAS Number: 919101-35-2
• PubChem SID: 162235914
• PubChem CID: 71310679

CALCULATED PROPERTIES

• Acid pKa: 11.73678
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.359223
• LogD (pH = 7.4): 3.5290222
• Log P: 3.5317
• Molar Refractivity: 104.5781 cm^3
• Polarizability: 47.009136 Å^3
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 149 °F; 65 °C
• Density: 0.953 g/mL at 25 °C
• Refractive Index: n20/D 1.456

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41-42/43
• Safety Statements: 23-26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Empirical Formula (Hill Notation): C20H42N2O4Si2

DETAILS

Sigma Aldrich - 695513

Packaging
1 g in glass bottle
250 mg in glass bottle