tert-Butyl 3-oxoazetidine-1-carboxylate

Iupac Name：tert-butyl 3-oxoazetidine-1-carboxylate

Molecular Weight：171.196

Modify Date.: 2022-11-23 17:46

Introduction: 1-Boc-3-azetidinone can be used for the preparation of antibacterial aminoglycoside analogs. tert-Butyl 3-oxoazetidine-1-carboxylateSupplier View more+

Request For Quotation

1. Names and Identifiers

1.1 Name: tert-Butyl 3-oxoazetidine-1-carboxylate
1.2 Synonyms: 1-(tert-Butoxycarbonyl)-3-oxoazetidine 1-Azetidinecarboxylic acid, 3-oxo-, 1,1-dimethylethyl ester 1-Boc-3-azetidinone 1-Boc-3-oxoazetidine 1-Boc-azetidin-3-one 1-tert-Butoxycarbonyl-3-azetidinone 3-Boc-azetidinone 3-ketoazetidine-1-carboxylic acid tert-butyl ester 3-OXO-AZETIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER 3-Oxoazetidine-1-carboxylic Acid tert-Butyl Ester N-(t-butoxycarbonyl)azetidin-3-one N-(tert-Butoxycarbonyl)-3-oxoazetidine N-Boc-azetidin-3-one tert-Butyl 3-oxoazetidine-1-carboxylat tert-Butyl 3-Oxoazetidine-1-carboxylate tert-Butyl 3-oxoazetidine-1-carboxylate, 3-Oxoazetidine, N-BOC protected

1.3 CAS No.: 398489-26-4

1.4 CID: 1519404

1.5 EINECS(EC#): 627-725-0

1.6 Molecular Formula: C8H13NO3 (isomer)

1.7 Inchi: InChI=1S/C8H13NO3/c1-8(2,3)12-7(11)9-4-6(10)5-9/h4-5H2,1-3H3

1.8 InChkey: VMKIXWAFFVLJCK-UHFFFAOYSA-N

1.9 Canonical Smiles: CC(C)(C)OC(=O)N1CC(=O)C1

1.10 Isomers Smiles: CC(C)(C)OC(=O)N1CC(=O)C1

2. Properties

2.1 Density: 1.174

2.1 Melting point: 49-52°C

2.1 Boiling point: 251.3 °C at 760 mmHg

2.1 Refractive index: 1.493 (Predicted)

2.1 Flash Point: 102 °C

2.1 Precise Quality: 171.09000

2.1 PSA: 46.61000

2.1 logP: 0.74410

2.1 Appearance: White to off-white Crystalline Powder

2.2 Storage: Store under inert gas

2.3 Chemical Properties: White to light brown solid

2.4 Color/Form: White to Yellow Solid

2.5 pKa: -1.99±0.20(Predicted)

2.6 StorageTemp: Store under inert gas

3. Use and Manufacturing

3.1 Usage: 1-Boc-3-azetidinone can be used for the preparation of antibacterial aminoglycoside analogs. tert-Butyl 3-oxoazetidine-1-carboxylateSupplier

4. Safety and Handling

4.1 Hazard Codes: Xi; Xn

4.1 Risk Statements: R22

4.1 Safety Statements: 26-39

4.1 Hazard Class: IRRITANT

4.1 Hazard Declaration: H302-H315-H318-H335

4.1 RIDADR: UN 3335

4.1 Caution Statement: P261-P280-P305 + P351 + P338

4.1 WGK Germany: 3

4.1 Safety: Hazard Codes:?Xi,Xn
Risk Statements: 22-37/38-41?
R22:Harmful if swallowed.?
R37/38:Irritating to respiratory system and skin.?
R41:Risk of serious damage to the eyes.
Safety Statements: 26-39?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S39:Wear eye / face protection.
Hazard Note: Irritant
HazardClass:?Irritant

4.2 Sensitive: Moisture Sensitive/Stench

4.3 Specification: ?1-Boc-3-azetidinone? , its cas register number is 398489-26-4. It also can be called 3-oxo-azetidine-1-carboxylic acid tert-butyl ester ; 3-oxoazetidine, n-boc protected ; tert-butyl 3-oxoazetidine-1-carboxylate ; 1-boc-azetidin-3-one ; 1-tert-butoxycarbonyl-3-azetidinone ; 1-n-boc-3-azetidinone ; 3-oxoazetidine, n-boc protected 95% and so on.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Serious eye damage, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H302 Harmful if swallowed H315 Causes skin irritation H318 Causes serious eye damage H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/\u2026 P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. Synthesis Route

398489-26-4Total: 2 Synthesis Route

24424-99-5 446 Suppliers

398489-26-4 250 Suppliers

Literatures:
EP2287173 A1, ;
Yield: null

141699-55-0 236 Suppliers

398489-26-4 250 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 135, # 42 p. 15742 - 15745
Yield: ~99%

7. Precursor and Product

precursor:

24424-99-5

141699-55-0

product :

1340481-80-2

398489-25-3

958297-44-4

1340481-81-3

1349199-63-8

934664-41-2

1153949-11-1

1134327-89-1

1349199-61-6

1002355-96-5

934665-46-0

1380752-53-3

1223573-41-8

1104083-23-9

1223573-53-2

1008526-70-2

792970-55-9

398489-42-4

1223573-25-8

View all

8. Computational chemical data

Molecular Weight: 171.196g/mol
Molecular Formula: C₈H₁₃NO₃
Compound Is Canonicalized: True
XLogP3-AA: 0.8
Exact Mass: 171.08954328
Monoisotopic Mass: 171.08954328
Complexity: 209
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 46.6
Heavy Atom Count: 12
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccByMAAAAAAAAAAAAAAAAABYAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAADETBgAQCCAMABAAIAIAQGAAAAAAAAAAAAACIAAAAAAAAACAMAAAABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

9. Recommended Suppliers

Global247SuppliersView all >>

Hanhong Medicine Technology (Hubei) Co., Ltd. Diamond member

2YRS

Products:5413-05-8 Ethyl 2-phenylacetoacetate; 20320-59-6/5449-12-7 BMK powder; 28578-16-7 Pmk glycidate; 79099-07-3 N-BOC-4-piperidone; 49851-31-2 2-bromo-1-phenylpentan-1-one; 288573-56-8
Tel:86-27-86832068
Email:sprite@hanhong-api.com

tert-Butyl 3-oxoazetidine-1-carboxylate

Purity:99%Packing: 200kg/bag FOB
Price: 50 USD/kilogram
Time: 2023/05/26

Inquire

Wuhan Fortuna Chemical Co., Ltd. Diamond member

10YRS

Products:API,fine chemical&its intermediates,biological chemistry
Tel:0086-27-59207850
Email:info@fortunachem.com

High quality tert-Butyl 3-oxoazetidine-1-carboxylate CAS 398489-26-4 with factory price

Purity:99%Packing: 200kg/bag FOB
Price: 10 USD/kg
Time: 2023/05/26

Inquire

Shanghai Xinlijie New Materials Co.,Ltd. Diamond member

1YR

Products:Pharmaceutical Intermediate , Apis , Food Additives , Herbal Extracts , Fine Chemicals , ...
Tel:00-86-13023277276
Email:hanna@xljxcl.com

Top Quality Tert-Butyl 3-Oxoazetidine-1-Carboxylate / 3-Ketoazetidine-1-Carboxylic Acid Tert-Butyl Ester / CAS 398489-26-4