1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine

• ChemBase ID: 804839
• Molecular Formular: C13H22BN3O2S
• Molecular Mass: 295.20868
• Monoisotopic Mass: 295.15257836
• SMILES: CC1(C)OB(OC1(C)C)c1nc(sc1)N1CCNCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1csc(n1)N1CCNCC1
• InChI: InChI=1S/C13H22BN3O2S/c1-12(2)13(3,4)19-14(18-12)10-9-20-11(16-10)17-7-5-15-6-8-17/h9,15H,5-8H2,1-4H3
• InChIKey: MNFUNFIFWLTAKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine
• IUPAC Traditional name: 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine
• Synonyms: 2-(PIPERAZIN-1-YL)THIAZOLE-4-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 1310383-68-6

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5276191
• LogD (pH = 7.4): 2.2718527
• Log P: 3.5631
• Molar Refractivity: 75.8923 cm^3
• Polarizability: 31.103683 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%