ChemicalBook--->CAS DataBase List--->1000340-39-5

1000340-39-5

1000340-39-5 Structure

1000340-39-5 Structure
IdentificationBack Directory
[Name]

1H-Pyrrolo[2,3-b]pyridine, 3-bromo-4-chloro-
[CAS]

1000340-39-5
[Synonyms]

3-BROMO-4-CHLORO-7-AZAINDOLE
3-Bromo-4-chloro-7-azadindole
3-BROMO-4-CHLORO-1H-PYRROLO[2,3-B]PYRIDINE
1H-Pyrrolo[2,3-b]pyridine, 3-bromo-4-chloro-
[Molecular Formula]

C7H4BrClN2
[MDL Number]

MFCD09880132
[MOL File]

1000340-39-5.mol
[Molecular Weight]

231.477
Chemical PropertiesBack Directory
[Melting point ]

214-215°
[density ]

1.878
[storage temp. ]

under inert gas (nitrogen or Argon) at 2-8°C
[form ]

solid
[pka]

11.31±0.40(Predicted)
[color ]

Brown to reddish brown
[InChI]

1S/C7H4BrClN2/c8-4-3-11-7-6(4)5(9)1-2-10-7/h1-3H,(H,10,11)
[InChIKey]

QLGXTRWCWHBPDP-UHFFFAOYSA-N
[SMILES]

Clc1ccnc2[nH]cc(Br)c12
Safety DataBack Directory
[Symbol(GHS) ]

Corrosion (GHS05)Exclamation Mark (GHS07)
GHS05,GHS07
[Signal word ]

Danger
[Hazard statements ]

H302-H318
[Precautionary statements ]

P280-P305+P351+P338
[Hazard Codes ]

Xn
[Risk Statements ]

22-41
[Safety Statements ]

26-39
[WGK Germany ]

3
[HazardClass ]

IRRITANT
[HS Code ]

29339900
[Storage Class]

11 - Combustible Solids
[Hazard Classifications]

Acute Tox. 4 Oral
Eye Dam. 1
Spectrum DetailBack Directory
[Spectrum Detail]

1H-Pyrrolo[2,3-b]pyridine, 3-bromo-4-chloro-(1000340-39-5)1HNMR
Hazard InformationBack Directory
[Synthesis]

4-Chloro-7-azaindole

55052-28-3

1H-Pyrrolo[2,3-b]pyridine, 3-bromo-4-chloro-

1000340-39-5

General procedure for the synthesis of 3-bromo-4-chloro-7-azaindole from 4-chloro-7-azaindole: 1H-4-chloro-pyrrolo[2,3-b]pyridine (0.763 g, 5.0 mmol, 1.0 eq.) was dissolved in N,N-dimethylformamide (DMF, 7.5 mL, 1.5 mL/mmol of substrate), followed by addition of N-bromosuccinimide (NBS, 0.701 g, 5.25 mmol, 1.05 equiv). The reaction mixture was stirred overnight at room temperature protected from light. Upon completion of the reaction, ice water (25 mL, 5 mL/mmol substrate) was added to the mixture to quench the reaction and the precipitate precipitated was collected by filtration. The solid was washed four times with ice water (4 × 10 mL, 2 mL/mmol substrate) to remove residual DMF and by-products. The resulting solid was dried under high vacuum to afford 3-bromo-4-chloro-7-azaindole (0.861 g, 4.6 mmol) as an off-white solid in 92% yield. The melting point of the product was 236 °C (decomposition).1H NMR (300 MHz, DMSO-d6) δ: 7.21 (d, J = 4.2 Hz, 1H, H-5), 7.77 (s, 1H, H-2), 8.20 (d, J = 4.2 Hz, 1H, H-6), 12.35 (br.s, 1H, NH).13C NMR (75 MHz. DMSO-d6) δ: 101.1 (C-3), 113.7 (C-3a), 117.1 (C-5), 125.1 (C-2), 133.8 (C-4), 144.4 (C-6), 147.6 (C-7a). High-resolution mass spectrometry (HRMS, ESI): calculated value C7H5BrClN2 ([M + H]+) is 230.9319, measured value is 230.9319.

[References]

[1] European Journal of Medicinal Chemistry, 2018, vol. 157, p. 248 - 267
[2] Patent: WO2008/5457, 2008, A2. Location in patent: Page/Page column 180
[3] Patent: WO2008/12635, 2008, A2. Location in patent: Page/Page column 90
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