5-chloro-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid

• ChemBase ID: 52844
• Molecular Formular: C14H19ClN2O3Si
• Molecular Mass: 326.85076
• Monoisotopic Mass: 326.08534669
• SMILES: c1c2c(cc(n1)Cl)cc(n2COCC[Si](C)(C)C)C(=O)O
• Canonical SMILES: Clc1ncc2c(c1)cc(n2COCC[Si](C)(C)C)C(=O)O
• InChI: InChI=1S/C14H19ClN2O3Si/c1-21(2,3)5-4-20-9-17-11(14(18)19)6-10-7-13(15)16-8-12(10)17/h6-8H,4-5,9H2,1-3H3,(H,18,19)
• InChIKey: QJCKWAHWIGYBGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-1-{[2-(trimethylsilyl)ethoxy]methyl}pyrrolo[2,3-c]pyridine-2-carboxylic acid
• Synonyms: 5-Chloro-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD14708217
• PubChem SID: 162057607
• PubChem CID: 46835723

CALCULATED PROPERTIES

• Acid pKa: 3.570483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3686031
• LogD (pH = 7.4): -0.15204263
• Log P: 3.2962
• Molar Refractivity: 79.1677 cm^3
• Polarizability: 33.59583 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%