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

• ChemBase ID: 804128
• Molecular Formular: C5H9BN2O2S
• Molecular Mass: 172.01316
• Monoisotopic Mass: 172.04777894
• SMILES: B(O)(O)c1nc(sc1)N(C)C
• Canonical SMILES: CN(c1scc(n1)B(O)O)C
• InChI: InChI=1S/C5H9BN2O2S/c1-8(2)5-7-4(3-11-5)6(9)10/h3,9-10H,1-2H3
• InChIKey: YRECVFCXRRTYRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 7.729815
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8598754
• LogD (pH = 7.4): 1.6964157
• Log P: 1.8626
• Molar Refractivity: 40.0273 cm^3
• Polarizability: 16.217499 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%