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Molecule
B-1H-Pyrrolo[2,3-B]Pyridin-5-Ylboronic Acid
CAS: 944059-24-9 · C7H7BN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 944059-24-9
- Molecular Formula
- C7H7BN2O2
- Molecular Mass
- 161.96 g/mol
Identifiers
CAS Registry Number
944059-24-9
SMILES
OB(O)c1c[nH]c2nccc-2c1
InChI Key
KCHKRCSVKZQYCA-UHFFFAOYSA-N
InChI
InChI=1S/C7H7BN2O2/c11-8(12)6-3-5-1-2-9-7(5)10-4-6/h1-4,11-12H,(H,9,10)
Names and Synonyms
- B-1H-Pyrrolo[2,3-B]Pyridin-5-Ylboronic Acid Synonym
- Boronic acid, B-1H-pyrrolo[2,3-b]pyridin-5-yl- Synonym
- B-1H-Pyrrolo[2,3-b]pyridin-5-ylboronic acid Synonym
- (1H-Pyrrolo[2,3-b]pyridin-5-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=NC=2NC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BN2O2/c11-8(12)6-3-5-1-2-9-7(5)10-4-6/h1-4,11-12H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=KCHKRCSVKZQYCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-1H-Pyrrolo[2,3-b]pyridin-5-ylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.14 Ų | RDKit |
| 64.82 Ų | chempirical lib | |
| LogP | -0.8057000000000003 | RDKit |
| -0.8057 | RDKit | |
| Molar Refractivity | 45.035300000000014 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.
