53587-29-4
| Name | 3-(3,4-DIHYDROXYPHENYL-2,5,6-D3)-L-ALANINE |
| CAS | 53587-29-4 |
| Molecular Formula | C9H8D3NO4 |
| MDL Number | MFCD00075014 |
| Molecular Weight | 200.21 |
| MOL File | 53587-29-4.mol |
Chemical Properties
| Appearance | White Solid |
| Melting point | 292 °C (dec.)(lit.) |
| Boiling point | 448.390±45.00 °C(Press: 760.00 Torr)(predicted) |
| density | 1.468±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted) |
| storage temp. | Amber Vial, -20°C Freezer, Under Inert Atmosphere |
| solubility | Aqueous Acid (Sparingly) |
| form | Solid |
| pka | 2.240±0.20(predicted) |
| color | White to Off-White |
| Optical Rotation | [α]27/D 11.5°, c = 5 in 1 M HCl |
| Water Solubility | Water: sparingly soluble |
| Stability: | Light Sensitive |
| InChI | 1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1/i1D,2D,4D |
| InChIKey | WTDRDQBEARUVNC-UOCCHMHCSA-N |
| SMILES | [2H]c1c([2H])c(C[C@H](N)C(O)=O)c([2H])c(O)c1O |
| CAS DataBase Reference | 53587-29-4 |
| CAS Number Unlabeled | 59-92-7 |
Safety Data
| Hazard Codes | Xn |
| Risk Statements | |
| Safety Statements | |
| WGK Germany | 3 |
| Storage Class | 11 - Combustible Solids |
| Hazard Classifications | Acute Tox. 4 Oral Eye Irrit. 2 Skin Irrit. 2 STOT SE 3 |