2,4-dichloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

• ChemBase ID: 296364
• Molecular Formular: C10H13BCl2N2O2
• Molecular Mass: 274.93942
• Monoisotopic Mass: 274.04471343
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cnc(nc1Cl)Cl
• Canonical SMILES: Clc1ncc(c(n1)Cl)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C10H13BCl2N2O2/c1-9(2)10(3,4)17-11(16-9)6-5-14-8(13)15-7(6)12/h5H,1-4H3
• InChIKey: BILQUEVRDMMIGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• IUPAC Traditional name: 2,4-dichloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• Synonyms: 2,4-Dichloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine; 2,4-Dichloropyrimidine-5-boronic acid pinacol ester; 2,4-DICHLOROPYRIMIDINE-5-BORONIC ACID PINACOL ESTER; 2,4-二氯嘧啶-5-硼酸频哪酯

Database IDs

• CAS Number: 1073354-24-1
• MDL Number: MFCD06798268
• PubChem SID: 180681895
• PubChem CID: 44755194

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5263
• LogD (pH = 7.4): 3.5263
• Log P: 3.5263
• Molar Refractivity: 63.7421 cm^3
• Polarizability: 26.246916 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-53°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 95%; 98%