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B-[4-(1-Piperidinylcarbonyl)Phenyl]Boronic Acid
CAS: 389621-83-4 | C12H16BNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
389621-83-4
Molecular Formula:
C12H16BNO3
Molecular Mass:
233.08 g/mol
Names and Synonyms:
B-[4-(1-Piperidinylcarbonyl)Phenyl]Boronic Acid
Boronic acid, B-[4-(1-piperidinylcarbonyl)phenyl]-
Boronic acid, [4-(1-piperidinylcarbonyl)phenyl]-
B-[4-(1-Piperidinylcarbonyl)phenyl]boronic acid
4-(Piperidin-1-ylcarbonyl)phenylboronic acid
4-(Piperidine-1-carbonyl)benzeneboronic acid
[4-(Piperidine-1-carbonyl)phenyl]boronic acid
Identifiers:
SMILES:
O=C(c1ccc(B(O)O)cc1)N1CCCCC1
InChI:
InChI=1S/C12H16BNO3/c15-12(14-8-2-1-3-9-14)10-4-6-11(7-5-10)13(16)17/h4-7,16-17H,1-3,8-9H2
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 | 233.08 g/mol | CAS Common Chemistry |
| 233.07599999999994 g/mol | RDKit | |
| 233.122323772 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)B(O)O)N2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16BNO3/c15-12(14-8-2-1-3-9-14)10-4-6-11(7-5-10)13(16)17/h4-7,16-17H,1-3,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PUXUKRSBJVVKMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-[4-(1-Piperidinylcarbonyl)phenyl]boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.77 Ų | RDKit |
| LogP | -0.007500000000000506 | RDKit |
| Molar Refractivity | 66.02210000000002 | RDKit |
