[2-(diethylamino)-1,3-thiazol-4-yl]boronic acid

• ChemBase ID: 804127
• Molecular Formular: C7H13BN2O2S
• Molecular Mass: 200.06632
• Monoisotopic Mass: 200.07907907
• SMILES: B(O)(O)c1nc(sc1)N(CC)CC
• Canonical SMILES: CCN(c1scc(n1)B(O)O)CC
• InChI: InChI=1S/C7H13BN2O2S/c1-3-10(4-2)7-9-6(5-13-7)8(11)12/h5,11-12H,3-4H2,1-2H3
• InChIKey: ZCUQVOOPGYTOGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(diethylamino)-1,3-thiazol-4-yl]boronic acid
• IUPAC Traditional name: 2-(diethylamino)-1,3-thiazol-4-ylboronic acid
• Synonyms: 2-(DIETHYLAMINO)THIAZOLE-4-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.7284365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.544882
• LogD (pH = 7.4): 2.3809776
• Log P: 2.5476
• Molar Refractivity: 49.5245 cm^3
• Polarizability: 19.869026 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%