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

• ChemBase ID: 804914
• Molecular Formular: C6H9BN2O2S
• Molecular Mass: 184.02386
• Monoisotopic Mass: 184.04777894
• SMILES: B(O)(O)c1nc(sc1)NC1CC1
• Canonical SMILES: OB(c1csc(n1)NC1CC1)O
• InChI: InChI=1S/C6H9BN2O2S/c10-7(11)5-3-12-6(9-5)8-4-1-2-4/h3-4,10-11H,1-2H2,(H,8,9)
• InChIKey: LHHWDACJLWUGKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 7.7317004
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5647032
• LogD (pH = 7.4): 1.4026018
• Log P: 1.5683
• Molar Refractivity: 43.0037 cm^3
• Polarizability: 17.33347 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%