5-(tert-butyldimethylsilyl)-1-methyl-1H-imidazole

• ChemBase ID: 138590
• Molecular Formular: C10H20N2Si
• Molecular Mass: 196.3647
• Monoisotopic Mass: 196.13957518
• SMILES: CC(C)(C)[Si](C)(C)c1cncn1C
• Canonical SMILES: Cn1cncc1[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C10H20N2Si/c1-10(2,3)13(5,6)9-7-11-8-12(9)4/h7-8H,1-6H3
• InChIKey: DSQZEALRJYGJRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tert-butyldimethylsilyl)-1-methyl-1H-imidazole
• IUPAC Traditional name: 5-(tert-butyldimethylsilyl)-1-methylimidazole
• Synonyms: 5-(tert-Butyldimethylsilyl)-1-methyl-1H-imidazole; 5-(叔丁基二甲基甲硅烷基)-1-甲基-1H-咪唑

Database IDs

• CAS Number: 152120-66-6
• MDL Number: MFCD01863707
• PubChem SID: 162232843; 24873668
• PubChem CID: 3281141

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2781769
• LogD (pH = 7.4): 1.943755
• Log P: 2.0376
• Molar Refractivity: 53.1796 cm^3
• Polarizability: 22.88636 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-78 °C(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

• Purity: 97%
• Empirical Formula (Hill Notation): C10H20N2Si