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Molecule
[Imidazo[1,2-A]Pyridin-6-Yl]Boronic Acid
CAS: 913835-63-9 · C7H7BN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 913835-63-9
- Molecular Formula
- C7H7BN2O2
- Molecular Mass
- 161.96 g/mol
Identifiers
CAS Registry Number
913835-63-9
SMILES
OB(O)c1ccc2nccn2c1
InChI Key
IPJIKGJKMCILGV-UHFFFAOYSA-N
InChI
InChI=1S/C7H7BN2O2/c11-8(12)6-1-2-7-9-3-4-10(7)5-6/h1-5,11-12H
Names and Synonyms
- [Imidazo[1,2-A]Pyridin-6-Yl]Boronic Acid Synonym
- Boronic acid, B-imidazo[1,2-a]pyridin-6-yl- Synonym
- Boronic acid, imidazo[1,2-a]pyridin-6-yl- Synonym
- B-Imidazo[1,2-a]pyridin-6-ylboronic acid Synonym
- [Imidazo[1,2-a]pyridin-6-yl]boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.96 g/mol | CAS Common Chemistry |
| 162.060057864 g/mol | RDKit | |
| 161.957 g/mol | RDKit | |
| 162.963 g/mol | chempirical lib | |
| Canonical SMILES | OB(O)C=1C=CC2=NC=CN2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BN2O2/c11-8(12)6-1-2-7-9-3-4-10(7)5-6/h1-5,11-12H | CAS Common Chemistry |
| InChI Key | InChIKey=IPJIKGJKMCILGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [Imidazo[1,2-a]pyridin-6-yl]boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.760000000000005 Ų | RDKit |
| 57.76 Ų | RDKit | |
| LogP | -0.9859000000000004 | RDKit |
| -0.9859 | RDKit | |
| Molar Refractivity | 45.01760000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 161.957 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 161.96 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7BN2O2.
