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

• ChemBase ID: 804132
• Molecular Formular: C9H15BN2O2S
• Molecular Mass: 226.1036
• Monoisotopic Mass: 226.09472913
• SMILES: B(O)(O)c1nc(sc1)N1CCCCC1C
• Canonical SMILES: CC1CCCCN1c1scc(n1)B(O)O
• InChI: InChI=1S/C9H15BN2O2S/c1-7-4-2-3-5-12(7)9-11-8(6-15-9)10(13)14/h6-7,13-14H,2-5H2,1H3
• InChIKey: NHJWOQYAOPHKCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 7.7276177
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9948852
• LogD (pH = 7.4): 2.830717
• Log P: 2.9976
• Molar Refractivity: 56.5881 cm^3
• Polarizability: 22.815434 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%