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

• ChemBase ID: 88580
• Molecular Formular: C9H14BNO2S
• Molecular Mass: 211.08896
• Monoisotopic Mass: 211.08383009
• SMILES: s1c(ncc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1nccs1
• InChI: InChI=1S/C9H14BNO2S/c1-8(2)9(3,4)13-10(12-8)7-11-5-6-14-7/h5-6H,1-4H3
• InChIKey: RLBBSGRLQOBNCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
• IUPAC Traditional name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
• Synonyms: 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole; 1,3-Thiazole-2-boronic acid, pinacol ester

Database IDs

• CAS Number: 214360-88-0
• MDL Number: MFCD08061338
• PubChem SID: 162075506
• PubChem CID: 18541712

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1601803
• LogD (pH = 7.4): 3.1601996
• Log P: 3.1602
• Molar Refractivity: 50.3948 cm^3
• Polarizability: 21.809086 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon