3,3-Dichloro-1-(4-nitrophenyl)piperidin-2-one
- CAS NO.：881386-01-2
- Empirical Formula: C11H10Cl2N2O3
- Molecular Weight: 289.11
- MDL number: MFCD23142941
- EINECS: 813-183-4
- SAFETY DATA SHEET (SDS)
- Update Date: 2023-08-15 17:37:19
What is 3,3-Dichloro-1-(4-nitrophenyl)piperidin-2-one?
Description
3, 3-dichloro-1 -(4-nitrophenyl) -2-piperidinone is an important pharmaceutical intermediate, as it can be used to prepare apixaban derivatives. Apixaban is a small molecular selective FXa inhibitor of pyrazole derivatives. Similar to Rivaroxaban, apixaban has two binding sites to Factor Xa, where 4-methoxyphenyl in the apixaban structure partially binds the S1 pocket of Factor Xa and aryllactam partially binds the S4 pocket of Factor Xa.
The Uses of 3,3-Dichloro-1-(4-nitrophenyl)piperidin-2-one
3,??3-??Dichloro-??1-??(4-??nitrophenyl)??piperidin-??2-??one is a reagent used in the preparation of novel tetrahydropyrazolopyridone derivatives. Used in the preparation of anti-coagulants.
Properties of 3,3-Dichloro-1-(4-nitrophenyl)piperidin-2-one
| Boiling point: | 520.2±50.0 °C(Predicted) |
| Density | 1.50 |
| storage temp. | 2-8°C |
| solubility | Chloroform (Slightly), Methanol (Slightly, Sonicated) |
| pka | -7.38±0.40(Predicted) |
| form | Solid |
| color | Light Yellow to Yellow |
| InChI | InChI=1S/C11H10Cl2N2O3/c12-11(13)6-1-7-14(10(11)16)8-2-4-9(5-3-8)15(17)18/h2-5H,1,6-7H2 |
Safety information for 3,3-Dichloro-1-(4-nitrophenyl)piperidin-2-one
| Signal word | Warning |
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H302:Acute toxicity,oral H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P280:Wear protective gloves/protective clothing/eye protection/face protection. P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P302+P352:IF ON SKIN: wash with plenty of soap and water. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
Computed Descriptors for 3,3-Dichloro-1-(4-nitrophenyl)piperidin-2-one
| InChIKey | KKVYXBZVPRSWHE-UHFFFAOYSA-N |
| SMILES | N1(C2=CC=C([N+]([O-])=O)C=C2)CCCC(Cl)(Cl)C1=O |
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