5-[2-(trimethylsilyl)ethoxy]-1H-pyrrolo[3,2-b]pyridine

• ChemBase ID: 143224
• Molecular Formular: C12H18N2OSi
• Molecular Mass: 234.36962
• Monoisotopic Mass: 234.11883974
• SMILES: C[Si](C)(C)CCOc1ccc2c(n1)cc[nH]2
• Canonical SMILES: C[Si](CCOc1ccc2c(n1)cc[nH]2)(C)C
• InChI: InChI=1S/C12H18N2OSi/c1-16(2,3)9-8-15-12-5-4-10-11(14-12)6-7-13-10/h4-7,13H,8-9H2,1-3H3
• InChIKey: DDJQUYSSFKJFHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(trimethylsilyl)ethoxy]-1H-pyrrolo[3,2-b]pyridine
• IUPAC Traditional name: 5-[2-(trimethylsilyl)ethoxy]-1H-pyrrolo[3,2-b]pyridine
• Synonyms: 5-[2-(Trimethylsilyl)ethoxy]-4-azaindole; 5-[2-(三甲基硅基)乙氧基]-4-氮杂吲哚

Database IDs

• MDL Number: MFCD16621499
• PubChem SID: 162237445
• PubChem CID: 71310903

CALCULATED PROPERTIES

• Acid pKa: 14.662662
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5227344
• LogD (pH = 7.4): 3.523194
• Log P: 3.5232
• Molar Refractivity: 61.8229 cm^3
• Polarizability: 27.484829 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-122 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H18N2OSi

DETAILS

Sigma Aldrich - 723770

Packaging
250 mg in glass bottle