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B-(6-Amino-3-Pyridinyl)Boronic Acid
CAS: 851524-96-4 | C5H7BN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
851524-96-4
Molecular Formula:
C5H7BN2O2
Molecular Mass:
137.94 g/mol
Names and Synonyms:
B-(6-Amino-3-Pyridinyl)Boronic Acid
Boronic acid, B-(6-amino-3-pyridinyl)-
Boronic acid, (6-amino-3-pyridinyl)-
B-(6-Amino-3-pyridinyl)boronic acid
(6-Aminopyridin-3-yl)boronic acid
(2-Aminopyridin-5-yl)boronic acid
6-Amino-3-pyridineboronic acid
Identifiers:
SMILES:
N=c1ccc(B(O)O)c[nH]1
InChI:
InChI=1S/C5H7BN2O2/c7-5-2-1-4(3-8-5)6(9)10/h1-3,9-10H,(H2,7,8)
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 | 137.94 g/mol | CAS Common Chemistry |
| 137.93499999999997 g/mol | RDKit | |
| 138.06005786400002 g/mol | RDKit | |
| Canonical SMILES | OB(O)C1=CN=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H7BN2O2/c7-5-2-1-4(3-8-5)6(9)10/h1-3,9-10H,(H2,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=NPJBPJIQMCHZLJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(6-Amino-3-pyridinyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.1 Ų | RDKit |
| LogP | -1.8260300000000003 | RDKit |
| Molar Refractivity | 36.473 | RDKit |
