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Boronic Acid, [2,4-Bis(1,1-Dimethylethoxy)-5-Pyrimidinyl]-, Monohydrate
CAS: 306935-93-3 | C12H23BN2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
306935-93-3
Molecular Formula:
C12H23BN2O5
Molecular Mass:
286.14 g/mol
Names and Synonyms:
Boronic Acid, [2,4-Bis(1,1-Dimethylethoxy)-5-Pyrimidinyl]-, Monohydrate
Boronic acid, [2,4-bis(1,1-dimethylethoxy)-5-pyrimidinyl]-, monohydrate
Identifiers:
SMILES:
CC(C)(C)Oc1ncc(B(O)O)c(OC(C)(C)C)n1.O
InChI:
InChI=1S/C12H21BN2O4.H2O/c1-11(2,3)18-9-8(13(16)17)7-14-10(15-9)19-12(4,5)6;/h7,16-17H,1-6H3;1H2
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 | 286.14 g/mol | CAS Common Chemistry |
| 286.137 g/mol | RDKit | |
| 286.170002236 g/mol | RDKit | |
| Canonical SMILES | O.OB(O)C1=CN=C(N=C1OC(C)(C)C)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H21BN2O4.H2O/c1-11(2,3)18-9-8(13(16)17)7-14-10(15-9)19-12(4,5)6;/h7,16-17H,1-6H3;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WNNMPLYQLSDLPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Boronic acid, [2,4-bis(1,1-dimethylethoxy)-5-pyrimidinyl]-, monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 116.2 Ų | RDKit |
| LogP | -0.3137 | RDKit |
| Molar Refractivity | 76.23340000000003 | RDKit |
