HuagongsheHuagongshe Chemistry Print Report · For research reference only
(2S)-1-[(tert-butoxy)carbonyl]-4,4-difluoropyrrolidine-2-carboxylic acid
(S)-1-(tert-Butoxycarbonyl)-4,4-difluoropyrrolidine-2-carboxylic acid · (S)-1-Boc-4,4-difluoropyrrolidine-2-carboxylic acid · EOS-60318 · )-4,4-difL · BOC-L-PRO(4,4-DIFLUORO) · Boc-4,4-difluoro-L-Pro-OH · BOC-4,4-DIFLUORO-L-PROLINE · (S)-1-(tert-ButoxycarbonyL
![(2S)-1-[(tert-butoxy)carbonyl]-4,4-difluoropyrrolidine-2-carboxylic acid molecular structure](/img/chemical/22977458.png)
Identifiers & Physical Properties
| CAS No. | 203866-15-3 |
|---|---|
| Molecular formula | C10H15F2NO4 |
| Average molar mass | 251.23 g/mol |
| Monoisotopic mass | 251.0969144 g/mol |
| SMILES | CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)O |
| InChIKey | WTMZYKCXBXPVPT-LURJTMIESA-N |
| PubChem CID | 22977458 |
| EC No. | 633-844-9 |
| DTXSID | DTXSID90629289 |
Chemical & Physical Properties
| XLogP | 1.5 |
|---|---|
| Topological polar surface area | 66.8 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 6 |
| Rotatable bonds | 3 |
| Heavy atoms | 17 |
| Formal charge | 0 |
| Complexity | 338 |
| Melting point | 120-124 °C |
| Boiling point | 340.4±42.0 °C(Predicted) |
| Density | 1.31±0.1 g/cm3(Predicted) |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| pKa (acidity coefficient) | 3.06±0.40(Predicted) |
| Physical state | powder to crystal |
| Color | White to Light yellow to Light orange |
| optical activity | [α]22/D -69.0° in chloroform |
| InChI | InChI=1S/C10H15F2NO4/c1-9(2,3)17-8(16)13-5-10(11,12)4-6(13)7(14)15/h6H,4-5H2,1-3H3,(H,14,15)/t6-/m0/s1 |
| InChIKey | WTMZYKCXBXPVPT-LURJTMIESA-N |
| SMILES | N1(C(OC(C)(C)C)=O)CC(F)(F)C[C@H]1C(O)=O |
| CAS DataBase Reference | 203866-15-3 |
| UNSPSC Code | 12352005 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-36/37 |
| Water hazard class (WGK) | 3 |
| Customs code | 29339900 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| Customs code | 29339900 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-36/37 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H315-H319-H335 |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
N-Boc-4,4-difluoro-L-proline is a reagent used in the preparation of structure-activity relationship and pharmacokinetics of pyrrolotriazines as pan-Aurora kinase inhibitors and anti tumor agents.