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P-Boronophenylalanine
CAS: 90580-64-6 | C9H12BNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
90580-64-6
Molecular Formula:
C9H12BNO4
Molecular Mass:
209.01 g/mol
Names and Synonyms:
P-Boronophenylalanine
Phenylalanine, 4-borono-
Alanine, 3-(p-boronophenyl)-
4-Boronophenylalanine
p-Boronophenylalanine
DL-p-Boronophenylalanine
(±)-p-Boronophenylalanine
2-Amino-3-[4-(dihydroxyboranyl)phenyl]propanoic acid
Identifiers:
SMILES:
NC(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)
Key Properties
Melting Point
285-290 °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) | CAS Common Chemistry |
| InChI Key | InChIKey=NFIVJOSXJDORSP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 285-290 °C (decomp) | CAS Common Chemistry |
| Name | 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 |
