2-(pyrrolidin-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole

• ChemBase ID: 804841
• Molecular Formular: C13H21BN2O2S
• Molecular Mass: 280.19404
• Monoisotopic Mass: 280.14167932
• SMILES: CC1(C)OB(OC1(C)C)c1nc(sc1)N1CCCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1csc(n1)N1CCCC1
• InChI: InChI=1S/C13H21BN2O2S/c1-12(2)13(3,4)18-14(17-12)10-9-19-11(15-10)16-7-5-6-8-16/h9H,5-8H2,1-4H3
• InChIKey: FSXQNLGOOSREEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
• Synonyms: 2-(PYRROLIDIN-1-YL)THIAZOLE-4-BORONIC ACID PINACOL ESTER

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.448654
• LogD (pH = 7.4): 4.448798
• Log P: 4.4488
• Molar Refractivity: 72.6779 cm^3
• Polarizability: 29.574507 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%