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

• ChemBase ID: 32672
• Molecular Formular: C12H17BClNO2
• Molecular Mass: 253.53288
• Monoisotopic Mass: 253.10408687
• SMILES: c1(c(cc(cn1)B1OC(C(O1)(C)C)(C)C)C)Cl
• Canonical SMILES: Clc1ncc(cc1C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H17BClNO2/c1-8-6-9(7-15-10(8)14)13-16-11(2,3)12(4,5)17-13/h6-7H,1-5H3
• InChIKey: FQLRMOOIOJBHPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2-chloro-3-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2-Chloro-3-methylpyridine-5-boronic acid pinacol ester; 2-Chloro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-Chloro-3-methylpyridine-5-boronic acid pinacol ester; 2-氯-3-甲基吡啶-5-硼酸频哪酯

Database IDs

• CAS Number: 1010101-07-1
• MDL Number: MFCD08063084
• PubChem SID: 160995979
• PubChem CID: 44755178

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.944396
• LogD (pH = 7.4): 3.9443998
• Log P: 3.9444
• Molar Refractivity: 64.4635 cm^3
• Polarizability: 26.805872 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-93°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%