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130721-78-7

130721-78-7 Structure

130721-78-7 Structure
IdentificationBack Directory
[Name]

(4-CHLORO-PYRIDIN-2-YL)-CARBAMIC ACID TERT-BUTYL ESTER
[CAS]

130721-78-7
[Synonyms]

2-BOC-AMINO-4-CHLOROPYRIDINE
ert-Butyl(4-chloropyridin-2-yl)carbamate
tert-Butyl (4-chloropyridin-2-yl)carbamate
tert-butyl N-(4-chloro-2-pyridyl)carbamate
tert-butyl N-(4-chloropyridin-2-yl)carbamate
(4-CHLORO-PYRIDIN-2-YL)-CARBAMIC ACID TERT-BUTYL ESTER
Carbamic acid, N-(4-chloro-2-pyridinyl)-, 1,1-dimethylethyl ester
(4-CHLORO-PYRIDIN-2-YL)-CARBAMIC ACID TERT-BUTYL ESTER ISO 9001:2015 REACH
[Molecular Formula]

C10H13ClN2O2
[MDL Number]

MFCD05663519
[MOL File]

130721-78-7.mol
[Molecular Weight]

228.68
Chemical PropertiesBack Directory
[Melting point ]

(dec)
[Boiling point ]

274℃
[density ]

1.245
[Fp ]

120℃
[storage temp. ]

Inert atmosphere,2-8°C
[pka]

11.89±0.70(Predicted)
[Appearance]

White to off-white Solid
[InChI]

InChI=1S/C10H13ClN2O2/c1-10(2,3)15-9(14)13-8-6-7(11)4-5-12-8/h4-6H,1-3H3,(H,12,13,14)
[InChIKey]

ATOQLEMIFREXLS-UHFFFAOYSA-N
[SMILES]

C(OC(C)(C)C)(=O)NC1=NC=CC(Cl)=C1
Safety DataBack Directory
[Hazard Codes ]

Xi,Xn
[Risk Statements ]

22-43
[Safety Statements ]

36/37
[HazardClass ]

IRRITANT
[HS Code ]

2933399990
Hazard InformationBack Directory
[Uses]

tert-Butyl (4-chloropyridin-2-yl)carbamate is used as an organic synthesis intermediate and a pharmaceutical intermediate for laboratory research and development processes and in the synthesis of pharmaceutical chemicals.
[Synthesis]

2-Amino-4-chloropyridine

19798-80-2

Di-tert-butyl dicarbonate

24424-99-5

(4-CHLORO-PYRIDIN-2-YL)-CARBAMIC ACID TERT-BUTYL ESTER

130721-78-7

LHMDS (1 M tetrahydrofuran solution, 17.11 mL, 17.11 mmol) was dissolved in tetrahydrofuran (5 mL) at -5 °C and tetrahydrofuran solution (5 mL) of 4-chloropyridin-2-amine (1 g, 7.78 mmol) was slowly added and stirred for 5 min. Subsequently, tetrahydrofuran solution (5 mL) of di-tert-butyl dicarbonate (Boc2O, 1.898 mL, 8.18 mmol) was added to the reaction mixture. The reaction system was maintained at 0°C and stirring was continued for 2 h. Upon completion of the reaction, the reaction was quenched by the addition of aqueous ammonium chloride solution. The pH of the reaction solution was adjusted to 6 with 1.5 N hydrochloric acid, followed by extraction with ethyl acetate (3 x 15 mL). The organic phases were combined and washed sequentially with sodium bicarbonate solution (15 mL), water (15 mL) and brine (15 mL). The organic phase was dried over anhydrous sodium sulfate and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (gradient elution with ethyl acetate/petroleum ether) to afford the target product tert-butyl (4-chloropyridin-2-yl)carbamate (1.435 g, 6.28 mmol, 81% yield). The product was characterized by 1H NMR (400 MHz, DMSO-d6): δ 10.10 (s, 1H), 8.23 (d, J = 5.20 Hz, 1H), 7.88 (d, J = 2.00 Hz, 1H), 7.15 (dd, J = 2.00, 5.20 Hz, 1H), 1.48 (s, 9H).

[References]

[1] Angewandte Chemie - International Edition, 2015, vol. 54, # 20, p. 6037 - 6040
[2] Angew. Chem., 2015, vol. 127, # 20, p. 6135 - 6138,4
[3] Patent: WO2015/116060, 2015, A1. Location in patent: Page/Page column 97
[4] Patent: JP2015/528018, 2015, A. Location in patent: Paragraph 0198
[5] Patent: WO2011/139891, 2011, A1. Location in patent: Page/Page column 54
Spectrum DetailBack Directory
[Spectrum Detail]

(4-CHLORO-PYRIDIN-2-YL)-CARBAMIC ACID TERT-BUTYL ESTER(130721-78-7)1HNMR
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