Back to Search
Molecule
3-Fluoro-Dl-Tyrosine
CAS: 403-90-7 · C9H10FNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 403-90-7
- Molecular Formula
- C9H10FNO3
- Molecular Mass
- 199.18 g/mol
Identifiers
CAS Registry Number
403-90-7
SMILES
NC(Cc1ccc(O)c(F)c1)C(=O)O
InChI Key
VIIAUOZUUGXERI-UHFFFAOYSA-N
InChI
InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)
Names and Synonyms
- 3-Fluoro-Dl-Tyrosine Synonym
- Tyrosine, 3-fluoro- Synonym
- Tyrosine, 3-fluoro-, DL- Synonym
- DL-Tyrosine, 3-fluoro- Synonym
- 3-Fluorotyrosine Synonym
- DL-m-Fluorotyrosine Synonym
- Ba 2745 Synonym
- DL-3-Fluorotyrosine Synonym
- 3-Fluoro-DL-tyrosine Synonym
- Pardinon Synonym
- m-Fluoro-DL-tyrosine Synonym
- DL-3-Fluorotyrosin Synonym
- Fluorthyrin Synonym
- NSC 83231 Synonym
- 2-Amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.18 g/mol | CAS Common Chemistry |
| 199.18099999999995 g/mol | RDKit | |
| 199.181 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CC=C(O)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=VIIAUOZUUGXERI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 276-277 °C (decomp) | CAS Common Chemistry |
| Name | 3-Fluoro-DL-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.55 Ų | RDKit |
| LogP | 0.48570000000000013 | RDKit |
| 0.4857 | RDKit | |
| Molar Refractivity | 47.38000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 199.0644714 g/mol | RDKit |
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 = 199.18 g/mol. Edit any field — others recompute live.
