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B-1H-Pyrrolo[2,3-B]Pyridin-5-Ylboronic Acid
CAS: 944059-24-9 | C7H7BN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
944059-24-9
Molecular Formula:
C7H7BN2O2
Molecular Mass:
161.96 g/mol
Names and Synonyms:
B-1H-Pyrrolo[2,3-B]Pyridin-5-Ylboronic Acid
Boronic acid, B-1H-pyrrolo[2,3-b]pyridin-5-yl-
B-1H-Pyrrolo[2,3-b]pyridin-5-ylboronic acid
(1H-Pyrrolo[2,3-b]pyridin-5-yl)boronic acid
Identifiers:
SMILES:
OB(O)c1c[nH]c2nccc-2c1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.96 g/mol | CAS Common Chemistry |
| 161.957 g/mol | RDKit | |
| 162.060057864 g/mol | RDKit | |
| 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 |
| LogP | -0.8057000000000003 | RDKit |
| Molar Refractivity | 45.035300000000014 | RDKit |
