dimethyl (pyridin-2-yl)boronate

• ChemBase ID: 64808
• Molecular Formular: C7H10BNO2
• Molecular Mass: 150.9708
• Monoisotopic Mass: 151.08045897
• SMILES: B(c1ncccc1)(OC)OC
• Canonical SMILES: COB(c1ccccn1)OC
• InChI: InChI=1S/C7H10BNO2/c1-10-8(11-2)7-5-3-4-6-9-7/h3-6H,1-2H3
• InChIKey: ITSIDKYMJQVPQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl (pyridin-2-yl)boronate
• IUPAC Traditional name: dimethyl pyridin-2-ylboronate
• Synonyms: Pyridine-2-boronic acid, dimethyl ester 97%; Pyridine-2-boronic acid, dimethyl ester; Pyridine-2-boronic acid dimethyl ester; 吡啶-2-硼酸二甲酯

Database IDs

• CAS Number: 136805-54-4
• MDL Number: MFCD03412109
• PubChem SID: 162030547
• PubChem CID: 2763164

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4821577
• LogD (pH = 7.4): 2.4822981
• Log P: 2.4823
• Molar Refractivity: 37.7247 cm^3
• Polarizability: 16.46687 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Store below -20°C
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%; 97%