3D Mol Similar

N-Boc-Ethylenediamine

: Iupac Name：tert-butyl N-(2-aminoethyl)carbamate; CAS No.: 57260-73-8; Molecular Weight：160.217; Modify Date.: 2023-02-27 21:34; Introduction:
PROTAC Linker 22 is a PROTAC linker, which refers to the alkyl chain composition. PROTAC Linker 22 can be used in the synthesis of a series of PROTACs. PROTACs contain two different ligands connected by a linker; one is a ligand for an E3 ubiquitin ligase and the other is for the target protein. PROTACs exploit the intracellular ubiquitin-proteasome system to selectively degrade target proteins[1].
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1. Names and Identifiers

: 1.1 Name; N-Boc-Ethylenediamine; 1.2 Synonyms; (2-AMINO-ETHYL)-CARBAMIC ACID TERT-BUTYL ESTER 1-BOC-AMINO-1,2-ETHANEDIAMINE 1-BOC-ETHYLENEDIAMINE 2-Cyanobicyclo[2.2.1]hept-2-yl acetate 2-Methyl-2-propanyl (2-aminoethyl)carbamate AKOS 91563 Bicyclo[2.2.1]heptane-2-carbonitrile, 2-(acetyloxy)- Carbamic acid, N-(2-aminoethyl)-, 1,1-dimethylethyl ester MFCD00191871 N-(tert-Butoxycarbonyl)-1,2-diaminoethane N-BOC-1,2-DIAMINOETHANE N-tert-Boc-ethylenediamine N-TERT-BUTOXYCARBONYL-ETHYLENEDIAMINE n-tert-butyloxycarbonyl-1,2-ethylenediamine N-TERT-BUTYLOXYCARBONYL-ETHYLENEDIAMINE tert-butyl (2-aminoethyl)carbamate tert-butyl N-(2-aminoethyl)carbamate tert-butyl-(2-aminoethyl)carbamat; View all

1.3 CAS No.: 57260-73-8

1.4 CID: 187201

1.5 EINECS(EC#): 611-490-6

1.6 Molecular Formula: C7H16N2O2 (isomer)

1.7 Inchi: InChI=1S/C7H16N2O2/c1-7(2,3)11-6(10)9-5-4-8/h4-5,8H2,1-3H3,(H,9,10)

1.8 InChIkey: AOCSUUGBCMTKJH-UHFFFAOYSA-N

1.9 Canonical Smiles: CC(C)(C)OC(=O)NCCN

1.10 Isomers Smiles: CC(C)(C)OC(=O)NCCN

2. Properties

2.1 Density: 1.016

2.1 Boiling point: 80-84℃ (0.3 mmHg)

2.1 Refractive index: 1.458

2.1 Flash Point: 106.7 oC

2.1 Precise Quality: 160.12100

2.1 PSA: 64.35000

2.1 logP: 1.56100

2.1 Appearance: Clear colorless to very light yellow Oily Liquid

2.2 Storage: Air Sensitive. Ambient temperatures.

2.3 Chemical Properties: Clear colorless to very light yellow oily liquid

2.4 Color/Form: Pale-yellow to Yellow-brown Liquid

2.5 pKa: 12.40±0.46(Predicted)

2.6 Water Solubility: Miscible with methanol and chloroform. Slightly miscible with water.

2.7 StorageTemp: Refrigerator (+4°C)

3. Use and Manufacturing

3.1 Usage: suzuki reaction

4. Safety and Handling

4.1 Symbol: GHS05

4.1 Hazard Codes: C

4.1 Signal Word: Danger

4.1 Risk Statements: R34

4.1 Safety Statements: S26;S36/37/39;S45

4.1 Packing Group: III

4.1 Hazard Class: 8

4.1 Hazard Declaration: H314

4.1 RIDADR: UN 2735

4.1 Caution Statement: P280-P305 + P351 + P338-P310

4.1 WGK Germany: 3

4.1 Sensitive: Air Sensitive

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin corrosion, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H314 Causes severe skin burns and eye damage
Precautionary statement(s)
Prevention	P260 Do not breathe dust/fume/gas/mist/vapours/spray. P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P363 Wash contaminated clothing before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P310 Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. Synthesis Route

57260-73-8Total: 26 Synthesis Route

4530-20-5 291 Suppliers

57260-73-8 216 Suppliers

Literatures:
Synthesis, , # 3 p. 259 - 261
Yield: null

77153-05-0 7 Suppliers

57260-73-8 216 Suppliers

Literatures:
Xu, Zhigang; DiCesare, John C.; Baures, Paul W. Journal of Combinatorial Chemistry, 2010 , vol. 12, # 2 p. 248 - 254
Yield: ~99%

24424-99-5 451 Suppliers

57260-73-8 216 Suppliers

Literatures:
Merrell Pharmaceuticals Inc. Patent: US5604221 A1, 1997 ;
Yield: ~96%

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7. Precursor and Product

precursor:

127918-84-7

24424-99-5

6011-14-9

26690-80-2

4530-20-5

85363-04-8

13303-10-1

636795-25-0

58632-95-4

77153-05-0

322474-21-5

34619-03-9

1538-75-6

77361-32-1

4363-36-4

6627-89-0

35150-09-5

24424-95-1

24608-52-4

View all

product :

122734-32-1

99616-36-1

225797-46-6

834881-64-0

174799-52-1

215254-91-4

849472-99-7

90495-99-1

77153-05-0

331779-96-5

134272-63-2

141743-15-9

5194-05-8

77361-32-1

34046-07-6

187339-13-5

222639-98-7

72648-80-7

310480-85-4

891781-87-6

934757-43-4

View all

8. Other Information

8.0 Usage: N-Boc-ethylenediamine is used in the synthesis of thyronamine derivatives. It is also used in the preparation of (2-isothiocyanato-ethyl)-carbamic acid tert-butyl ester by reacting with carbon disulfide. Further, it is used in both oligonucleotide and peptide synthesis.

9. Computational chemical data

Molecular Weight: 160.217g/mol
Molecular Formula: C₇H₁₆N₂O₂
Compound Is Canonicalized: True
XLogP3-AA: 0
Exact Mass: 160.121177757
Monoisotopic Mass: 160.121177757
Complexity: 129
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 64.4
Heavy Atom Count: 11
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: AAADceBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADETBgAQCCALABAAIAAAAGAAAAAAAAAAAAIAIAAEAQAAAAAAYAAAAFgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10. Question & Answer

What is N-Boc-Ethylenediamine and its Applications? Mar 07 2023
N-Boc-Ethylenediamine, also known as N-Boc-Ethylenediamine, is a colorless or light yellow liquid at room temperature and pressure. It is soluble in polar solvents such as water, alcohols, and ethers...

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N-Boc-Ethylenediamine