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Molecule
P-Boronophenylalanine
CAS: 90580-64-6 · C9H12BNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90580-64-6
- Molecular Formula
- C9H12BNO4
- Molecular Mass
- 209.01 g/mol
Identifiers
CAS Registry Number
90580-64-6
SMILES
NC(Cc1ccc(B(O)O)cc1)C(=O)O
InChI Key
NFIVJOSXJDORSP-UHFFFAOYSA-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)
Names and Synonyms
- P-Boronophenylalanine Synonym
- Phenylalanine, 4-borono- Synonym
- Alanine, 3-(p-boronophenyl)- Synonym
- 4-Boronophenylalanine Synonym
- p-Boronophenylalanine Synonym
- DL-p-Boronophenylalanine Synonym
- (±)-p-Boronophenylalanine Synonym
- 2-Amino-3-[4-(dihydroxyboranyl)phenyl]propanoic acid 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) | 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 |
| 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 209.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12BNO4.
