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(6-Morpholino-3-Pyridinyl)Boronic Acid
CAS: 904326-93-8 | C9H13BN2O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
904326-93-8
Molecular Formula:
C9H13BN2O3
Molecular Mass:
208.03 g/mol
Names and Synonyms:
(6-Morpholino-3-Pyridinyl)Boronic Acid
Boronic acid, B-[6-(4-morpholinyl)-3-pyridinyl]-
Boronic acid, [6-(4-morpholinyl)-3-pyridinyl]-
B-[6-(4-Morpholinyl)-3-pyridinyl]boronic acid
[6-(Morpholin-4-yl)pyridin-3-yl]boronic acid
2-Morpholino-5-pyridineboronic acid
(6-Morpholino-3-pyridinyl)boronic acid
6-Morpholino-3-pyridineboronic acid
6-(Morpholin-4-yl)pyridine-3-boronic acid
Identifiers:
SMILES:
OB(O)c1ccc(N2CCOCC2)nc1
InChI:
InChI=1S/C9H13BN2O3/c13-10(14)8-1-2-9(11-7-8)12-3-5-15-6-4-12/h1-2,7,13-14H,3-6H2
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 | 208.03 g/mol | CAS Common Chemistry |
| 208.02599999999995 g/mol | RDKit | |
| 208.101922676 g/mol | RDKit | |
| Canonical SMILES | OB(O)C1=CN=C(C=C1)N2CCOCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H13BN2O3/c13-10(14)8-1-2-9(11-7-8)12-3-5-15-6-4-12/h1-2,7,13-14H,3-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FFPQELNXDVTLEW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (6-Morpholino-3-pyridinyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.82000000000001 Ų | RDKit |
| LogP | -1.4019999999999995 | RDKit |
| Molar Refractivity | 57.094600000000035 | RDKit |
