3-chloro-2-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 298701
• Molecular Formular: C12H17BClNO3
• Molecular Mass: 269.53228
• Monoisotopic Mass: 269.09900149
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(c(nc1)OC)Cl
• Canonical SMILES: COc1ncc(cc1Cl)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H17BClNO3/c1-11(2)12(3,4)18-13(17-11)8-6-9(14)10(16-5)15-7-8/h6-7H,1-5H3
• InChIKey: ZHWIZWNYOSGXSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 3-chloro-2-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 5-Chloro-6-methoxypyridine-3-boronic acid pinacol ester; Pyridine, 3-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-; 5-氯-6-甲氧基吡啶-3-硼酸频哪酯

Database IDs

• CAS Number: 1083168-91-5
• MDL Number: MFCD08063054
• PubChem SID: 180684232
• PubChem CID: 53398545

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5523984
• LogD (pH = 7.4): 3.5523999
• Log P: 3.5524
• Molar Refractivity: 65.1377 cm^3
• Polarizability: 27.55232 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

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%; 97%; 98%