tert-butyl N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate

• ChemBase ID: 804041
• Molecular Formular: C14H23BN2O4S
• Molecular Mass: 326.21942
• Monoisotopic Mass: 326.14715863
• SMILES: CC1(C)OB(OC1(C)C)c1sc(nc1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ncc(s1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H23BN2O4S/c1-12(2,3)19-11(18)17-10-16-8-9(22-10)15-20-13(4,5)14(6,7)21-15/h8H,1-7H3,(H,16,17,18)
• InChIKey: SMHWEXDGXVPRTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate
• Synonyms: 2-(BOC-AMINO)THIAZOLE-5-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 1245252-99-6

CALCULATED PROPERTIES

• Acid pKa: 12.029744
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.869297
• LogD (pH = 7.4): 3.86929
• Log P: 3.8693
• Molar Refractivity: 79.8469 cm^3
• Polarizability: 32.962543 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%