5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole

• ChemBase ID: 290337
• Molecular Formular: C13H16BNO2S
• Molecular Mass: 261.14764
• Monoisotopic Mass: 261.09948016
• SMILES: CC1(C)C(C)(C)OB(c2ccc3scnc3c2)O1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc2c(c1)ncs2
• InChI: InChI=1S/C13H16BNO2S/c1-12(2)13(3,4)17-14(16-12)9-5-6-11-10(7-9)15-8-18-11/h5-8H,1-4H3
• InChIKey: MGOKEBHEDJCRQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
• IUPAC Traditional name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
• Synonyms: 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[d]thiazole; 5-BENZOTHIAZOLE BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 1073354-91-2
• PubChem SID: 180675868
• PubChem CID: 46739030

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7261863
• LogD (pH = 7.4): 3.7261999
• Log P: 3.7262
• Molar Refractivity: 66.7838 cm^3
• Polarizability: 29.301167 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%