Back to Search
Molecule
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
Identifiers
CAS Registry Number
76410-58-7
SMILES
N[C@@H](Cc1ccc(B(O)O)cc1)C(=O)O
InChI Key
NFIVJOSXJDORSP-QMMMGPOBSA-N
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
Names and Synonyms
- L-P-Boronophenylalanine Synonym
- L-Phenylalanine, 4-borono- Synonym
- 4-Borono-L-phenylalanine Synonym
- L-p-Boronophenylalanine Synonym
- L-BPA Synonym
- 4-(Dihydroxyboryl)-L-phenylalanine Synonym
- 4-Dihydroxyborylphenylalanine Synonym
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 |
| 103.78 Ų | RDKit | |
| LogP | -1.6792 | RDKit |
| Molar Refractivity | 55.58280000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 209.008 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 209.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12BNO4.
