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

• ChemBase ID: 804917
• Molecular Formular: C9H15BN2O2S
• Molecular Mass: 226.1036
• Monoisotopic Mass: 226.09472913
• SMILES: B(O)(O)c1nc(sc1)NC1CCCCC1
• Canonical SMILES: OB(c1csc(n1)NC1CCCCC1)O
• InChI: InChI=1S/C9H15BN2O2S/c13-10(14)8-6-15-9(12-8)11-7-4-2-1-3-5-7/h6-7,13-14H,1-5H2,(H,11,12)
• InChIKey: XTVPOEOPDHQBPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 7.7317004
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.7536032
• LogD (pH = 7.4): 2.591502
• Log P: 2.7572
• Molar Refractivity: 56.8067 cm^3
• Polarizability: 22.815285 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%