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

• ChemBase ID: 804131
• Molecular Formular: C9H15BN2O2S
• Molecular Mass: 226.1036
• Monoisotopic Mass: 226.09472913
• SMILES: B(O)(O)c1nc(sc1)N1CCCC(C1)C
• Canonical SMILES: CC1CCCN(C1)c1scc(n1)B(O)O
• InChI: InChI=1S/C9H15BN2O2S/c1-7-3-2-4-12(5-7)9-11-8(6-15-9)10(13)14/h6-7,13-14H,2-5H2,1H3
• InChIKey: DIIUKFDPKPMRCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 7.728249
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9845827
• LogD (pH = 7.4): 2.820618
• Log P: 2.9873
• Molar Refractivity: 56.6409 cm^3
• Polarizability: 22.815409 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%