3-hydroxy-2,3-dimethylbutan-2-yl hydrogen [2-(piperazin-1-yl)-1,3-thiazol-4-yl]boronate

• ChemBase ID: 180507
• Molecular Formular: C13H24BN3O3S
• Molecular Mass: 313.22396
• Monoisotopic Mass: 313.16314304
• SMILES: s1c(nc(c1)B(OC(C)(C)C(O)(C)C)O)N1CCNCC1
• Canonical SMILES: OB(c1csc(n1)N1CCNCC1)OC(C(O)(C)C)(C)C
• InChI: InChI=1S/C13H24BN3O3S/c1-12(2,18)13(3,4)20-14(19)10-9-21-11(16-10)17-7-5-15-6-8-17/h9,15,18-19H,5-8H2,1-4H3
• InChIKey: JJHRLVNJGLWFSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2,3-dimethylbutan-2-yl hydrogen [2-(piperazin-1-yl)-1,3-thiazol-4-yl]boronate
• IUPAC Traditional name: 3-hydroxy-2,3-dimethylbutan-2-yl hydrogen 2-(piperazin-1-yl)-1,3-thiazol-4-ylboronate
• Synonyms: 3-Hydroxy-2,3-dimethylbutan-2-yl hydrogen 2-(piperazin-1-yl)thiazol-4-ylboronate

Database IDs

• CAS Number: 1310383-68-6
• PubChem SID: 164236417
• PubChem CID: 71753083

CALCULATED PROPERTIES

• Acid pKa: 7.883978
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.7153751
• LogD (pH = 7.4): 0.9429284
• Log P: 1.2678763
• Molar Refractivity: 79.6713 cm^3
• Polarizability: 32.40046 Å^3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true