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Molecule
(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
Identifiers
CAS Registry Number
904326-93-8
SMILES
OB(O)c1ccc(N2CCOCC2)nc1
InChI Key
FFPQELNXDVTLEW-UHFFFAOYSA-N
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
Names and Synonyms
- (6-Morpholino-3-Pyridinyl)Boronic Acid Synonym
- Boronic acid, B-[6-(4-morpholinyl)-3-pyridinyl]- Synonym
- Boronic acid, [6-(4-morpholinyl)-3-pyridinyl]- Synonym
- B-[6-(4-Morpholinyl)-3-pyridinyl]boronic acid Synonym
- [6-(Morpholin-4-yl)pyridin-3-yl]boronic acid Synonym
- 2-Morpholino-5-pyridineboronic acid Synonym
- (6-Morpholino-3-pyridinyl)boronic acid Synonym
- 6-Morpholino-3-pyridineboronic acid Synonym
- 6-(Morpholin-4-yl)pyridine-3-boronic acid Synonym
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 | |
| 208.026 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 |
| 65.82 Ų | RDKit | |
| 65.06 Ų | chempirical lib | |
| LogP | -1.4019999999999995 | RDKit |
| -1.402 | RDKit | |
| Molar Refractivity | 57.094600000000035 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 208.024 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 208.03 g/mol. Edit any field — others recompute live.
