tert-butyl N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]carbamate

• ChemBase ID: 77978
• Molecular Formular: C15H24BN3O4
• Molecular Mass: 321.17976
• Monoisotopic Mass: 321.18598666
• SMILES: n1c(ncc(c1)B1OC(C(O1)(C)C)(C)C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ncc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H24BN3O4/c1-13(2,3)21-12(20)19-11-17-8-10(9-18-11)16-22-14(4,5)15(6,7)23-16/h8-9H,1-7H3,(H,17,18,19,20)
• InChIKey: XICHESWFGOSKMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]carbamate
• Synonyms: 2-(tert-butoxycarbonylamino)pyrimidine-5-boronic acid, pinacol ester; 2-(tert-Butoxycarbonylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine; 2-(tert-Butoxycarbonylamino)pyrimidine-5-boronic acid, pinacol ester; 2-Aminopyrimidine-5-boronic acid, pinacol ester, 2-BOC protected

Database IDs

• CAS Number: 1032758-88-5
• MDL Number: MFCD09027069
• PubChem SID: 162042817
• PubChem CID: 17750223

CALCULATED PROPERTIES

• Acid pKa: 13.415943
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2320998
• LogD (pH = 7.4): 3.2320995
• Log P: 3.2321
• Molar Refractivity: 82.6156 cm^3
• Polarizability: 33.351128 Å^3
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 97%