(S)-1-Boc-3-hydroxypiperidine CAS#: 143900-44-1; ChemWhat Code: 17205
Identification
| Product Name | (S)-1-Boc-3-hydroxypiperidine |
| IUPAC Name | tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate |
| Molecular Structure |  |
| CAS Registry Number | 143900-44-1 |
| EINECS Number | No data available |
| MDL Number | MFCD04115307 |
| Beilstein Registry Number | No data available |
| Synonyms | tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate, (S)-3-(hydroxymethyl)piperidine-1-carboxylic acid tert-butyl ester, (3S)-hydroxy-1-piperidinecarboxylic acid 1,1-dimethylethyl ester, (S)-3-hydroxy-piperidine-1-carboxylic acid tert-butyl ester, (S)-3-hydroxy-piperidine-1-carboxylic acid t-butyl ester, tert-butyl (+)-(3S)-3-hydroxypiperidine-1-carboxylate, (S)-1-(tert-butoxycarbonyl)-3-hydroxy-piperidine |
| Molecular Formula | C10H19NO3 |
| Molecular Weight | 201.263 |
| InChI | InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-6-4-5-8(12)7-11/h8,12H,4-7H2,1-3H3/t8-/m0/s1 |
| InChI Key | UIJXHKXIOCDSEB-QMMMGPOBSA-N |
| Canonical SMILES | CC(C)(C)OC(=O)N1CCC[C@@H](C1)O |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| WO2018/65504 | PROCESSES AND INTERMEDIATES FOR PREPARING A BTK INHIBITOR | 2018 |
| CN107353291 | Refined preparing method of ibrutinib | 2017 |
| US8673925 | Tyrosine kinase inhibitors | 2014 |
| EP2842946 | QUINAZOLINEDIONE DERIVATIVE | 2015 |
Physical Data
| Appearance | White to off-white solid |
| Solubility | Soluble in methanol. |
| Flash Point | 110ºC |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 56 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 400 |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | |
| Chemical shifts | 1H | chloroform-d1 | 500 |
| Chemical shifts | 13C | chloroform-d1 | 151 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | neat liquid | |
| Mid IR (MIR), Bands | neat (no solvent, solid phase) | |
| Bands | neat liquid |
| Description (Mass Spectrometry) |
| high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), spectrum |
| liquid chromatography mass spectrometry (LCMS), spectrum |
| electrospray ionisation (ESI), spectrum |
| spectrum |
| EI (Electron impact), Spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| With triethylamine In dichloromethane at 0℃; for 1h; Inert atmosphere; | 100% |
| With dmap; triethylamine In dichloromethane at 20℃; for 7h; | 98% |
| With triethylamine In ethyl acetate at -5℃; for 1h; | 96% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H315 (97.92%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (97.92%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.92%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 201.266 |
| logP | 1.157 |
| HBA | 4 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 49.77 |
| Rotatable Bond (RotB) | 3 |
| Matching Veber Rules | 2 |
| Use Pattern |
| (S)-1-Boc-3-hydroxypiperidine CAS#: 143900-44-1 Used as an intermediate for ibrutinib. |
Buy Reagent | |
| Sigma-Aldrich 687367 | 1g, 97% |
| ChemWhat 17205 | 10g, 100g, 99% |
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Approved Manufacturers | |
| Caming Pharmaceutical Ltd | http://www.caming.com/ |
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