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Molecule
Boronic Acid, [6-(Benzoylmethylamino)-5-Methyl-3-Pyridinyl]-
CAS: 446299-81-6 · C14H15BN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 446299-81-6
- Molecular Formula
- C14H15BN2O3
- Molecular Mass
- 270.10 g/mol
Identifiers
CAS Registry Number
446299-81-6
SMILES
Cc1cc(B(O)O)cnc1N(C)C(=O)c1ccccc1
InChI Key
GQPKXFCXPPHXQJ-UHFFFAOYSA-N
InChI
InChI=1S/C14H15BN2O3/c1-10-8-12(15(19)20)9-16-13(10)17(2)14(18)11-6-4-3-5-7-11/h3-9,19-20H,1-2H3
Names and Synonyms
- Boronic Acid, [6-(Benzoylmethylamino)-5-Methyl-3-Pyridinyl]- Systematic Name
- Boronic acid, [6-(benzoylmethylamino)-5-methyl-3-pyridinyl]- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.10 g/mol | CAS Common Chemistry |
| 270.097 g/mol | RDKit | |
| 270.11757274 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)N(C2=NC=C(C=C2C)B(O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H15BN2O3/c1-10-8-12(15(19)20)9-16-13(10)17(2)14(18)11-6-4-3-5-7-11/h3-9,19-20H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GQPKXFCXPPHXQJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Boronic acid, [6-(benzoylmethylamino)-5-methyl-3-pyridinyl]- | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 73.66 Ų | RDKit |
| 72.9 Ų | chempirical lib | |
| LogP | 0.3464199999999996 | RDKit |
| 0.3464 | RDKit | |
| Molar Refractivity | 77.97510000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 270.095 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 270.10 g/mol. Edit any field — others recompute live.
