8-BOC-3,8-DIAZA-BICYCLO[3.2.1]OCTANE

Iupac Name：tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate

Molecular Weight：212.293

Modify Date.: 2022-11-23 17:47

Introduction:

3, 8-Diaza-bicyclo[3.2.1]octane-8-carboxylic acid tert-butyl ester (Intermediate); A mixture of 3-benzyl-3, 8-diaza-bicyclo[3.2.1]octane-8-carboxylic acid te/if-butyl ester (13.0 g, 43.0 mmol), palladium on carbon (4.0 g, 5percent) and ethanol (100 ml, 99percent) was stirred under hydrogen. The mixture was filtered on celite, dried and evaporated. A white powder was isolated. Yield 8.4 g (92percent). Mp 103.4-106°C.EXAMPLE 1I Example 1I

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1. Names and Identifiers

1.1 Name: 8-BOC-3,8-DIAZA-BICYCLO[3.2.1]OCTANE
1.2 Synonyms: 1,1-Dimethylethyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate 3,8-Diaza-bicyclo[3.2.1]octan-8-carboxylic acid tert-butyl ester 3,8-Diazabicyclo[3.2.1]octan-8-carboxylic acid tert-butyl ester 3,8-Diazabicyclo[3.2.1]octane-8-carboxylic acid tert-butyl ester 3,8-Diazabicyclo[3.2.1]octane-8-carboxylic acid, 1,1-diMethylethyl ester 8-(tert-Butoxycarbonyl)-3,8-diazabicyclo[3.2.1]octane 8-Boc-3,8-diazabicyclo[3.2.1]octane 8-BOC-3,8-DIAZA-BICYCLO[3.2.1]OCTANE 8-Boc-3,8-diaza-bicyclo[3.2.1]octane hydrochloride 8-t-butoxycarbonyl-3,8-diazabicyclo[3.2.1]octane EOS-62177 tert-Butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate

1.3 CAS No.: 149771-44-8

1.4 CID: 15740908

1.5 Molecular Formula: C11H20N2O2 (isomer)

1.6 Inchi: InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-8-4-5-9(13)7-12-6-8/h8-9,12H,4-7H2,1-3H3

1.7 InChkey: HNINFCBLGHCFOJ-UHFFFAOYSA-N

1.8 Canonical Smiles: CC(C)(C)OC(=O)N1C2CCC1CNC2

1.9 Isomers Smiles: CC(C)(C)OC(=O)N1C2CCC1CNC2

2. Properties

2.1 Density: 1.076

2.1 Boiling point: 295.4°Cat760mmHg

2.1 Refractive index: 1.494

2.1 Flash Point: 132.5°C

2.1 Precise Quality: 212.15200

2.1 PSA: 41.57000

2.1 logP: 1.62440

2.1 Solubility: 微溶 (4.5 g/L) (25 oC),

2.2 pKa: 9.53±0.20(Predicted)

3. Safety and Handling

3.1 Hazard Declaration: H302

3.1 Caution Statement: P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

6. Synthesis Route

149771-44-8Total: 8 Synthesis Route

37061-44-2

149771-44-8 24 Suppliers

Literatures:
Tetrahedron Letters, , vol. 43, # 5 p. 899 - 902
Yield: null

96483-83-9

149771-44-8 24 Suppliers

Literatures:
Tetrahedron Letters, , vol. 43, # 5 p. 899 - 902
Yield: null

52321-06-9

149771-44-8 24 Suppliers

Literatures:
Tetrahedron Letters, , vol. 43, # 5 p. 899 - 902
Yield: null

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7. Precursor and Product

precursor:

24424-99-5

37061-44-2

52321-06-9

67571-90-8

54221-37-3

824982-19-6

96483-83-9

149771-43-7

product :

286946-32-5

67571-90-8

415979-31-6

824982-19-6

8. Computational chemical data

Molecular Weight: 212.293g/mol
Molecular Formula: C₁₁H₂₀N₂O₂
Compound Is Canonicalized: True
XLogP3-AA: 1.1
Exact Mass: 212.152477885
Monoisotopic Mass: 212.152477885
Complexity: 248
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 41.6
Heavy Atom Count: 15
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 2
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceBzMAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAABYAAAAAAAAAAHgAQAAAADGzBgAQCCAPABAAIAAAAGAAAAAAAAAAAAIAIAAAAQAIAgAAcAAAAFgCAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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8-Boc-3,8-diaza-bicyclo[3.2.1]octane