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

• ChemBase ID: 802056
• Molecular Formular: C10H16BN3O2
• Molecular Mass: 221.06394
• Monoisotopic Mass: 221.13355717
• SMILES: c1c(nc(nc1)N)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccnc(n1)N
• InChI: InChI=1S/C10H16BN3O2/c1-9(2)10(3,4)16-11(15-9)7-5-6-13-8(12)14-7/h5-6H,1-4H3,(H2,12,13,14)
• InChIKey: VSUSXIKKYBQZAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• Synonyms: 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIMIDIN-2-AMINE

Database IDs

• CAS Number: 1173206-16-0

CALCULATED PROPERTIES

• Acid pKa: 16.148924
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3628683
• LogD (pH = 7.4): 2.3628995
• Log P: 2.3629
• Molar Refractivity: 57.3373 cm^3
• Polarizability: 23.367743 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%