3-chloro-2-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 296476
• Molecular Formular: C12H17BClNO3
• Molecular Mass: 269.53228
• Monoisotopic Mass: 269.09900149
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccnc(c1Cl)OC
• Canonical SMILES: COc1nccc(c1Cl)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H17BClNO3/c1-11(2)12(3,4)18-13(17-11)8-6-7-15-10(16-5)9(8)14/h6-7H,1-5H3
• InChIKey: JYVZFQGNBUYGIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 3-chloro-2-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 3-Chloro-2-methoxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 3-Chloro-2-methoxypyridine-4-boronic acid pinacol ester; 3-CHLORO-2-METHOXYPYRIDINE-4-BORONIC ACID PINACOL ESTER; 3-氯-2-甲氧基吡啶-4-硼酸频哪酯

Database IDs

• CAS Number: 1073353-73-7
• MDL Number: MFCD06798258
• PubChem SID: 180682007
• PubChem CID: 44755159

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5523999
• LogD (pH = 7.4): 3.5524
• Log P: 3.5524
• Molar Refractivity: 65.1377 cm^3
• Polarizability: 27.56238 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-50°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%