4-(tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylic acid

• ChemBase ID: 291404
• Molecular Formular: C17H19BO4
• Molecular Mass: 298.14136
• Monoisotopic Mass: 298.13763949
• SMILES: O=C(O)c1c2ccccc2c(B2OC(C)(C)C(C)(C)O2)cc1
• Canonical SMILES: OC(=O)c1ccc(c2c1cccc2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H19BO4/c1-16(2)17(3,4)22-18(21-16)14-10-9-13(15(19)20)11-7-5-6-8-12(11)14/h5-10H,1-4H3,(H,19,20)
• InChIKey: NMXHQGWOOPQLBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylic acid
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylic acid
• Synonyms: 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-naphthoic acid

Database IDs

• CAS Number: 1073353-77-1
• MDL Number: MFCD09972180
• PubChem SID: 180676935
• PubChem CID: 46738744

CALCULATED PROPERTIES

• Acid pKa: 3.1366746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0737083
• LogD (pH = 7.4): 0.83840394
• Log P: 4.4185
• Molar Refractivity: 79.4195 cm^3
• Polarizability: 33.842922 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%