2-chloro-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 164687
• Molecular Formular: C13H19ClN2OSi
• Molecular Mass: 282.84126
• Monoisotopic Mass: 282.09551745
• SMILES: c1ccc2c(c1)nc(n2COCC[Si](C)(C)C)Cl
• Canonical SMILES: Clc1nc2c(n1COCC[Si](C)(C)C)cccc2
• InChI: InChI=1S/C13H19ClN2OSi/c1-18(2,3)9-8-17-10-16-12-7-5-4-6-11(12)15-13(16)14/h4-7H,8-10H2,1-3H3
• InChIKey: MTBFHRDRUBNDLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-chloro-1-{[2-(trimethylsilyl)ethoxy]methyl}-1,3-benzodiazole
• Synonyms: 2-Chloro-1-[[2-(trimethylsilyl)ethoxy]methyl]-1H-benzimidazole; 2-Chloro-1-[[2-(trimethylsilanyl)ethoxy]methyl]-benzimidazole

Database IDs

• CAS Number: 841200-42-8
• PubChem SID: 162258822
• PubChem CID: 59752898

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.635969
• LogD (pH = 7.4): 4.637086
• Log P: 4.6371
• Molar Refractivity: 71.1747 cm^3
• Polarizability: 31.269701 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - C422240

Intermediate in the preparation of Rabeprazole (R070500) impurities.