N-cyclobutyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-amine

• ChemBase ID: 804901
• Molecular Formular: C13H21BN2O2S
• Molecular Mass: 280.19404
• Monoisotopic Mass: 280.14167932
• SMILES: CC1(C)OB(OC1(C)C)c1nc(sc1)NC1CCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1csc(n1)NC1CCC1
• InChI: InChI=1S/C13H21BN2O2S/c1-12(2)13(3,4)18-14(17-12)10-8-19-11(16-10)15-9-6-5-7-9/h8-9H,5-7H2,1-4H3,(H,15,16)
• InChIKey: IYGGNZBTQFYCFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclobutyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: N-cyclobutyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-amine
• Synonyms: 2-(CYCLOBUTYLAMINO)THIAZOLE-4-BORONIC ACID PINACOL ESTER

CALCULATED PROPERTIES

• Acid pKa: 15.144686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2242894
• LogD (pH = 7.4): 4.2251887
• Log P: 4.2252
• Molar Refractivity: 72.7143 cm^3
• Polarizability: 29.574383 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%