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

• ChemBase ID: 296843
• Molecular Formular: C12H18BNO2
• Molecular Mass: 219.08782
• Monoisotopic Mass: 219.14305922
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccncc1C
• Canonical SMILES: Cc1cnccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H18BNO2/c1-9-8-14-7-6-10(9)13-15-11(2,3)12(4,5)16-13/h6-8H,1-5H3
• InChIKey: MMCGEOWPLNVYGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 3-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 3-Methylpyridine-4-boronic acid pinacol ester; 3-METHYLPYRIDINE-4-BORONIC ACID PINACOL ESTER; 3-甲基吡啶-4-硼酸频哪酯

Database IDs

• CAS Number: 1032358-00-1
• MDL Number: MFCD07374972
• PubChem SID: 180682374
• PubChem CID: 45588135

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0544055
• LogD (pH = 7.4): 3.0556836
• Log P: 3.0557
• Molar Refractivity: 58.5974 cm^3
• Polarizability: 24.869036 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

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%