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

• ChemBase ID: 298836
• Molecular Formular: C11H18BN3O2
• Molecular Mass: 235.09052
• Monoisotopic Mass: 235.14920723
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H18BN3O2/c1-10(2)11(3,4)17-12(16-10)8-6-14-9(13-5)15-7-8/h6-7H,1-5H3,(H,13,14,15)
• InChIKey: QDOXNCAIXITTKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• Synonyms: 2-(Methylamino)pyrimidine-5-boronic acid pinacol ester; 2-(甲基氨基)嘧啶-5-硼酸频哪酯

Database IDs

• CAS Number: 904326-88-1
• MDL Number: MFCD11878345
• PubChem SID: 180684367
• PubChem CID: 46739641

CALCULATED PROPERTIES

• Acid pKa: 15.431939
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0211797
• LogD (pH = 7.4): 2.021397
• Log P: 2.0214
• Molar Refractivity: 62.5172 cm^3
• Polarizability: 25.199957 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-125°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 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%