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

• ChemBase ID: 63285
• Molecular Formular: C9H14BNO2S
• Molecular Mass: 211.08896
• Monoisotopic Mass: 211.08383009
• SMILES: B1(OC(C)(C)C(C)(C)O1)c1cncs1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1scnc1
• InChI: InChI=1S/C9H14BNO2S/c1-8(2)9(3,4)13-10(12-8)7-5-11-6-14-7/h5-6H,1-4H3
• InChIKey: ODYWLZYOVWNCGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1086111-09-2
• MDL Number: MFCD10697440
• PubChem SID: 162029024
• PubChem CID: 45785938

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1751723
• LogD (pH = 7.4): 2.1751997
• Log P: 2.1752
• Molar Refractivity: 50.0814 cm^3
• Polarizability: 21.80715 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%