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

• ChemBase ID: 32823
• Molecular Formular: C17H20BClN2O3
• Molecular Mass: 346.6163
• Monoisotopic Mass: 346.12555059
• SMILES: c1(nc(c(cn1)B1OC(C(O1)(C)C)(C)C)OCc1ccccc1)Cl
• Canonical SMILES: Clc1ncc(c(n1)OCc1ccccc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H20BClN2O3/c1-16(2)17(3,4)24-18(23-16)13-10-20-15(19)21-14(13)22-11-12-8-6-5-7-9-12/h5-10H,11H2,1-4H3
• InChIKey: YXXPVSCUVOPQBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-2-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• IUPAC Traditional name: 4-(benzyloxy)-2-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• Synonyms: 4-Benzyloxy-2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine; 4-Benzyloxy-2-chloropyrimidine-5-boronic acid pinacol ester; 4-Benzyloxy-2-chloropyrimidine-5-boronic acid pinacol ester; 4-苄氧基-2-氯嘧啶-5-硼酸频哪酯

Database IDs

• CAS Number: 1073354-22-9
• MDL Number: MFCD06798267
• PubChem SID: 160996130
• PubChem CID: 44755193

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.8601
• LogD (pH = 7.4): 4.8601
• Log P: 4.8601
• Molar Refractivity: 89.2653 cm^3
• Polarizability: 36.339966 Å^3
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-101°CC; 99-101°C

Safety Information

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