4-chloro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

• ChemBase ID: 810517
• Molecular Formular: C10H15BClN3O2
• Molecular Mass: 255.509
• Monoisotopic Mass: 255.09458482
• SMILES: CC1(C)OB(OC1(C)C)c1cc(nc(n1)N)Cl
• Canonical SMILES: Clc1cc(nc(n1)N)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C10H15BClN3O2/c1-9(2)10(3,4)17-11(16-9)6-5-7(12)15-8(13)14-6/h5H,1-4H3,(H2,13,14,15)
• InChIKey: FUXKMMMZPVOQHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• Synonyms: 2-AMINO-6-CHLOROPYRIMIDINE-4-BORONIC ACID PINACOL ESTER

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 15.722042
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2515965
• LogD (pH = 7.4): 3.2516
• Log P: 3.2516
• Molar Refractivity: 63.2034 cm^3
• Polarizability: 25.343224 Å^3
• Polar Surface Area: 70.26 Å^2

PROPERTIES

Product Information

• Purity: 98%