1-methyl-2-[2-(trimethylsilyl)ethynyl]-1H-1,3-benzodiazole

• ChemBase ID: 237484
• Molecular Formular: C13H16N2Si
• Molecular Mass: 228.36504
• Monoisotopic Mass: 228.10827505
• SMILES: c1(C#C[Si](C)(C)C)nc2c(n1C)cccc2
• Canonical SMILES: Cn1c(C#C[Si](C)(C)C)nc2c1cccc2
• InChI: InChI=1S/C13H16N2Si/c1-15-12-8-6-5-7-11(12)14-13(15)9-10-16(2,3)4/h5-8H,1-4H3
• InChIKey: GCLKSMSLSYZOFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-[2-(trimethylsilyl)ethynyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-2-[2-(trimethylsilyl)ethynyl]-1,3-benzodiazole
• Synonyms: 1-methyl-2-[2-(trimethylsilyl)ethynyl]-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD22369963
• PubChem SID: 164293394
• PubChem CID: 71755943

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.97571
• LogD (pH = 7.4): 4.0028424
• Log P: 4.0032
• Molar Refractivity: 59.579 cm^3
• Polarizability: 27.488298 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 4.072

Product Information

• Purity: 95%