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L-P-Boronophenylalanine
CAS: 76410-58-7 | C9H12BNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76410-58-7
Molecular Formula:
C9H12BNO4
Molecular Mass:
209.01 g/mol
Names and Synonyms:
L-P-Boronophenylalanine
L-Phenylalanine, 4-borono-
4-Borono-L-phenylalanine
L-p-Boronophenylalanine
L-BPA
4-(Dihydroxyboryl)-L-phenylalanine
4-Dihydroxyborylphenylalanine
Identifiers:
SMILES:
N[C@@H](Cc1ccc(B(O)O)cc1)C(=O)O
InChI:
InChI=1S/C9H12BNO4/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15/h1-4,8,14-15H,5,11H2,(H,12,13)/t8-/m0/s1
Key Properties
Melting Point
285-293 °C (decomp)
CAS Common Chemistry
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 | 209.01 g/mol | CAS Common Chemistry |
| 209.085938264 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CC=C(C=C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H12BNO4/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15/h1-4,8,14-15H,5,11H2,(H,12,13)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NFIVJOSXJDORSP-QMMMGPOBSA-N | CAS Common Chemistry |
| Melting Point | 285-293 °C (decomp) | CAS Common Chemistry |
| Name | L-p-Boronophenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 103.78000000000002 Ų | RDKit |
| LogP | -1.6792 | RDKit |
| Molar Refractivity | 55.58280000000001 | RDKit |
