2-{[(tert-butyldimethylsilyl)oxy]methyl}furo[3,2-b]pyridine-6-carboxylic acid

• ChemBase ID: 44963
• Molecular Formular: C15H21NO4Si
• Molecular Mass: 307.41704
• Monoisotopic Mass: 307.12398469
• SMILES: c1(cnc2c(c1)oc(c2)CO[Si](C(C)(C)C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1)oc(c2)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C15H21NO4Si/c1-15(2,3)21(4,5)19-9-11-7-12-13(20-11)6-10(8-16-12)14(17)18/h6-8H,9H2,1-5H3,(H,17,18)
• InChIKey: LPAAHOPBWVHPDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butyldimethylsilyl)oxy]methyl}furo[3,2-b]pyridine-6-carboxylic acid
• IUPAC Traditional name: 2-{[(tert-butyldimethylsilyl)oxy]methyl}furo[3,2-b]pyridine-6-carboxylic acid
• Synonyms: 2-((tert-Butyldimethylsilyloxy)methyl)-furo[3,2-b]pyridine-6-carboxylic acid; 2-((tert-Butyldimethylsilyloxy)methyl)furo[3,2-b]pyridine-6-carboxylic acid; 2-((tert-Butyldimethylsilyloxy)methyl)furo[3,2-b]pyridine-6-carboxylic acid

Database IDs

• CAS Number: 1171920-49-2
• MDL Number: MFCD12922788
• PubChem SID: 162049726
• PubChem CID: 46737928

CALCULATED PROPERTIES

• Acid pKa: 3.7112439
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9246768
• LogD (pH = 7.4): -0.66601735
• Log P: 2.7209
• Molar Refractivity: 76.1679 cm^3
• Polarizability: 32.667294 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C15H21NO4Si

DETAILS

Sigma Aldrich - ADE001168

Other Notes
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