4-[(tert-butyldimethylsilyl)oxy]naphthalene-2-carboxylic acid

• ChemBase ID: 246636
• Molecular Formular: C17H22O3Si
• Molecular Mass: 302.44028
• Monoisotopic Mass: 302.1338211
• SMILES: c1(O[Si](C(C)(C)C)(C)C)cc(C(=O)O)cc2c1cccc2
• Canonical SMILES: OC(=O)c1cc(O[Si](C(C)(C)C)(C)C)c2c(c1)cccc2
• InChI: InChI=1S/C17H22O3Si/c1-17(2,3)21(4,5)20-15-11-13(16(18)19)10-12-8-6-7-9-14(12)15/h6-11H,1-5H3,(H,18,19)
• InChIKey: DPISPHNFBRNEGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(tert-butyldimethylsilyl)oxy]naphthalene-2-carboxylic acid
• IUPAC Traditional name: 4-[(tert-butyldimethylsilyl)oxy]naphthalene-2-carboxylic acid
• Synonyms: 4-[(tert-butyldimethylsilyl)oxy]naphthalene-2-carboxylic acid

Database IDs

• PubChem SID: 164302546
• PubChem CID: 71758037

CALCULATED PROPERTIES

• Acid pKa: 3.7669673
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7618783
• LogD (pH = 7.4): 1.1425734
• Log P: 4.498
• Molar Refractivity: 81.5934 cm^3
• Polarizability: 34.828365 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 5.537

Product Information

• Purity: 95%