4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole-2-carbonitrile

• ChemBase ID: 804843
• Molecular Formular: C10H13BN2O2S
• Molecular Mass: 236.09842
• Monoisotopic Mass: 236.07907907
• SMILES: CC1(C)OB(OC1(C)C)c1nc(sc1)C#N
• Canonical SMILES: N#Cc1scc(n1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C10H13BN2O2S/c1-9(2)10(3,4)15-11(14-9)7-6-16-8(5-12)13-7/h6H,1-4H3
• InChIKey: PGLGSUYGJOCIJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole-2-carbonitrile
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole-2-carbonitrile
• Synonyms: 2-CYANOTHIAZOLE-4-BORONIC ACID PINACOL ESTER

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2756
• LogD (pH = 7.4): 3.2756
• Log P: 3.2756
• Molar Refractivity: 56.4338 cm^3
• Polarizability: 23.680336 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%