HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-Aminoazetidine, 3-BOC protected
TERT-BUTYL AZETIDIN-3-YLCARBAMATE · AZETIDIN-3-YL-CARBAMIC ACID TERT-BUTYL ESTER · Azetidin-3-yl-carbamic acid tert-butyl ester HCl · 3-BOC-AMINOAZETIDINE · 3-Boc-Aaminoazetidine · 3-N-BOC-AMINO-AZETIDINE · 3-BOC-AMINOAZETIDINE 98% · 3-Boc-aminoazetidine HCl
Identifiers & Physical Properties
| CAS No. | 91188-13-5 |
|---|---|
| Molecular formula | C8H16N2O2 |
| Average molar mass | 172.22 g/mol |
| Monoisotopic mass | 172.12117776 g/mol |
| SMILES | CC(C)(C)OC(=O)NC1CNC1 |
| InChIKey | NEMXVXVJGXZDRR-UHFFFAOYSA-N |
| PubChem CID | 1519405 |
| EC No. | 676-108-2 |
| DTXSID | DTXSID50364023 |
Chemical & Physical Properties
| XLogP | 0.3 |
|---|---|
| Topological polar surface area | 50.4 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 3 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 170 |
| Melting point | 63-72°C |
| Boiling point | 268℃ |
| Density | 1.06 |
| Flash point | 116°(241°F) |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| pKa (acidity coefficient) | 12.26±0.40(Predicted) |
| Physical state | powder |
| Color | White |
| Solubility | Soluble in water. (5g/100ml) |
| InChI | InChI=1S/C8H16N2O2/c1-8(2,3)12-7(11)10-6-4-9-5-6/h6,9H,4-5H2,1-3H3,(H,10,11) |
| InChIKey | NEMXVXVJGXZDRR-UHFFFAOYSA-N |
| SMILES | C(OC(C)(C)C)(=O)NC1CNC1 |
| CAS DataBase Reference | 91188-13-5(CAS DataBase Reference) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P280a-P304+P340-P305+P351+P338-P405-P501a |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38-52 |
| Safety statements (S) | 26-36/37/39 |
| UN transport number | UN 3077 9 / PGIII |
| Water hazard class (WGK) | 3 |
| Hazard class | IRRITANT |
| Customs code | 2933998090 |
| Storage class | 11 - Combustible Solids |
| Limited quantities | 5.0 kg (11 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
Safety & Regulations
| GHS classification | WarningH302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (25%)Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (100%) |
| Water hazard class (WGK) | 3 |
| UN transport number | UN 3077 9 / PGIII |
| Customs code | 2933998090 |
| Risk statements (R) | 36/37/38-52 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-36/37/39 |
| Hazard class | IRRITANT |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H315-H319-H335 |
| Limited quantities | 5.0 kg (11 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
| GHS precautionary statements | P261-P280a-P304+P340-P305+P351+P338-P405-P501a |
Applications & Uses
Uses
tert-Butyl N-Azetidin-3-ylcarbamate is a versatile reactant used in the preparation of substituted benzothiazoles via copper-catalyzed three-component domino condensation/S-arylation/heterocyclization reactions. Also used in the synthesis and pharmacokinetic evaluation of Et aminonicotinate sulfonylureas as antagonists of P2Y12 receptor.
Uses
It is an intermediate in organic syntheses.