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Molecule
2-Methoxy-5-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Pyridine
CAS: 445264-61-9 · C12H18BNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 445264-61-9
- Molecular Formula
- C12H18BNO3
- Molecular Mass
- 235.09199999999998 g/mol
Identifiers
CAS Registry Number
445264-61-9
SMILES
COc1ccc(B2OC(C)(C)C(C)(C)O2)cn1
InChI Key
QOGNDJLSYMJGPP-UHFFFAOYSA-N
InChI
InChI=1S/C12H18BNO3/c1-11(2)12(3,4)17-13(16-11)9-6-7-10(15-5)14-8-9/h6-8H,1-5H3
Names and Synonyms
- 2-Methoxy-5-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Pyridine Systematic Name
- Pyridine, 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Synonym
- 2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine Synonym
- 2-(6-Methoxypyridin-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane Synonym
- (2-Methoxypyridin-5-yl)boronic acid pinacol ester Synonym
- 2-Methoxy-5-pyridineboronic acid pinacol ester Synonym
- 2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | N=1C=C(C=CC1OC)B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18BNO3/c1-11(2)12(3,4)17-13(16-11)9-6-7-10(15-5)14-8-9/h6-8H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QOGNDJLSYMJGPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine | CAS Common Chemistry |
| Molecular Mass | 235.09199999999998 g/mol | RDKit |
| 235.13797383600001 g/mol | RDKit | |
| 235.092 g/mol | RDKit | |
| 235.09 g/mol | chempirical lib | |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.58 Ų | RDKit |
| 40.05 Ų | chempirical lib | |
| LogP | 1.3893999999999997 | RDKit |
| 1.3894 | RDKit | |
| Molar Refractivity | 66.50500000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5833 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 235.09 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 235.09 g/mol. Edit any field — others recompute live.
