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Molecule
3-(5,5-Dimethyl-1,3,2-Dioxaborinan-2-Yl)Pyridine
CAS: 845885-86-1 · C10H14BNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 845885-86-1
- Molecular Formula
- C10H14BNO2
- Molecular Mass
- 191.04 g/mol
Identifiers
CAS Registry Number
845885-86-1
SMILES
CC1(C)COB(c2cccnc2)OC1
InChI Key
QMEKTOQBDDVVBE-UHFFFAOYSA-N
InChI
InChI=1S/C10H14BNO2/c1-10(2)7-13-11(14-8-10)9-4-3-5-12-6-9/h3-6H,7-8H2,1-2H3
Names and Synonyms
- 3-(5,5-Dimethyl-1,3,2-Dioxaborinan-2-Yl)Pyridine Systematic Name
- Pyridine, 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)- Synonym
- 3-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)pyridine Synonym
- 5,5-Dimethyl-2-(pyridin-3-yl)-1,3,2-dioxaborinane Synonym
- Pyridine-3-boronic acid neopentyl glycol ester Synonym
- 5,5-Dimethyl-2-(3-pyridyl)-1,3,2-dioxaborinane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.04 g/mol | CAS Common Chemistry |
| 191.039 g/mol | RDKit | |
| 191.111759088 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC=C(C1)B2OCC(C)(C)CO2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14BNO2/c1-10(2)7-13-11(14-8-10)9-4-3-5-12-6-9/h3-6H,7-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QMEKTOQBDDVVBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 31.35 Ų | RDKit |
| 30.82 Ų | chempirical lib | |
| LogP | 0.8498 | RDKit |
| Molar Refractivity | 55.31000000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 191.037 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 191.04 g/mol. Edit any field — others recompute live.
