sodium 3-(trimethylsilyl)propanoate

• ChemBase ID: 179257
• Molecular Formular: C6H13NaO2Si
• Molecular Mass: 168.24149
• Monoisotopic Mass: 168.05825047
• SMILES: [Si](CCC(=O)[O-])(C)(C)C.[Na+]
• Canonical SMILES: [O-]C(=O)CC[Si](C)(C)C.[Na+]
• InChI: InChI=1S/C6H14O2Si.Na/c1-9(2,3)5-4-6(7)8;/h4-5H2,1-3H3,(H,7,8);/q;+1/p-1
• InChIKey: OIIWPAYIXDCDNL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-(trimethylsilyl)propanoate
• IUPAC Traditional name: sodium 3-(trimethylsilyl)propanoate
• Synonyms: Sodium 3-Trimethylsilylpropionate; TSP; 3-(Trimethylsilyl)propionic Acid Sodium Salt

Database IDs

• CAS Number: 37013-20-0
• PubChem SID: 164235167
• PubChem CID: 23666333

CALCULATED PROPERTIES

• Acid pKa: 4.6383324
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9706354
• LogD (pH = 7.4): -0.82544136
• Log P: 1.8876
• Molar Refractivity: 43.8667 cm^3
• Polarizability: 15.13501 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T796880

Masked enone. Used as an internal standard in PMR studies of nucleic acid interactions.

REFERENCES

• Live, D., et al.: Org. Magnetic Resonance, 5, 275 (1973)