(2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazol-5-yl)boronic acid

• ChemBase ID: 806169
• Molecular Formular: C8H13BN2O4S
• Molecular Mass: 244.07582
• Monoisotopic Mass: 244.06890831
• SMILES: B(O)(O)c1sc(nc1)NC(=O)OC(C)(C)C
• Canonical SMILES: OB(c1cnc(s1)NC(=O)OC(C)(C)C)O
• InChI: InChI=1S/C8H13BN2O4S/c1-8(2,3)15-7(12)11-6-10-4-5(16-6)9(13)14/h4,13-14H,1-3H3,(H,10,11,12)
• InChIKey: KUDSRJBMGBOJGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazol-5-yl)boronic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-1,3-thiazol-5-ylboronic acid
• Synonyms: 2-(BOC-AMINO)THIAZOLE-5-BORONIC ACID

Database IDs

• CAS Number: 1025492-91-4

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 7.5631404
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6049776
• LogD (pH = 7.4): 1.3820765
• Log P: 1.6087
• Molar Refractivity: 54.7373 cm^3
• Polarizability: 22.583376 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Purity: 98%