4-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

• ChemBase ID: 65741
• Molecular Formular: C11H18BN3O2
• Molecular Mass: 235.09052
• Monoisotopic Mass: 235.14920723
• SMILES: c1(cnc(nc1C)N)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: Nc1ncc(c(n1)C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H18BN3O2/c1-7-8(6-14-9(13)15-7)12-16-10(2,3)11(4,5)17-12/h6H,1-5H3,(H2,13,14,15)
• InChIKey: SYJMHOBGFXCKRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• Synonyms: 4-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine; 2-Amino-4-methylpyrimidine-5-boronic acid pinacol ester; 2-氨基-4-甲基嘧啶-5-硼酸频哪酯

Database IDs

• CAS Number: 944401-55-2
• MDL Number: MFCD18072554
• PubChem SID: 162031480
• PubChem CID: 52987906

CALCULATED PROPERTIES

• Acid pKa: 15.59112
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8305889
• LogD (pH = 7.4): 1.8348454
• Log P: 1.8349
• Molar Refractivity: 61.6153 cm^3
• Polarizability: 25.123734 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%; 97%