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(2-Aminopyrimidin-5-Yl)Boronic Acid
CAS: 936250-22-5 | C4H6BN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
936250-22-5
Molecular Formula:
C4H6BN3O2
Molecular Weight:
138.92299999999997 g/mol
Names and Synonyms:
(2-Aminopyrimidin-5-Yl)Boronic Acid
Boronic acid, B-(2-amino-5-pyrimidinyl)-
2-Aminopyrimidine-5-boronic acid
B-(2-Amino-5-pyrimidinyl)boronic acid
(2-Aminopyrimidin-5-yl)boronic acid
Identifiers:
SMILES:
N=c1ncc(B(O)O)c[nH]1
InChI:
InChI=1S/C4H6BN3O2/c6-4-7-1-3(2-8-4)5(9)10/h1-2,9-10H,(H2,6,7,8)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 138.92 g/mol | Legacy Database |
| cas-canonical-smile | OB(O)C1=CN=C(N=C1)N None | Legacy Database |
| cas-inchi | InChI=1S/C4H6BN3O2/c6-4-7-1-3(2-8-4)5(9)10/h1-2,9-10H,(H2,6,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=CGHYQZASLKERLV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | >300 °C None | Legacy Database |
| cas-name | (2-Aminopyrimidin-5-yl)boronic acid None | Legacy Database |
| LogP | -2.43103 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.92299999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.055306832 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 92.99000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.267999999999994 | RDKit |
