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CAS No.: | 226085-17-2 |
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Name: | TERT-BUTYL 3-BROMO-1H-PYRROLO[2,3-B]PYRIDINE-1-CARBOXYLATE |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C12H13BrN2O2 |
Molecular Weight: | 297.151 |
Synonyms: | tert-Butyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-1-carboxylate; |
Density: | 1.461 g/cm3 |
Boiling Point: | 376.745 °C at 760 mmHg |
Flash Point: | 181.649 °C |
Hazard Symbols: | Xi |
PSA: | 44.12000 |
LogP: | 3.58200 |
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The CAS registry number of 1H-Pyrrolo[2,3-b]pyridine-1-carboxylicacid, 3-bromo-, 1,1-dimethylethyl ester is 226085-17-2. This chemical's molecular formula is C12H13BrN2O2 and molecular weight is 297.14782. Its systematic name is called tert-butyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-1-carboxylate. When you are using this chemical, please be cautious about it. This chemical may cause inflammation to the skin or other mucous membranes.
Physical properties of 1H-Pyrrolo[2,3-b]pyridine-1-carboxylicacid, 3-bromo-, 1,1-dimethylethyl ester: (1)ACD/LogP: 3.99; (2)ACD/LogD (pH 5.5): 3; (3)ACD/LogD (pH 7.4): 3; (4)ACD/BCF (pH 5.5): 180; (5)ACD/BCF (pH 7.4): 180; (6)ACD/KOC (pH 5.5): 1430; (7)ACD/KOC (pH 7.4): 1430; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.599; (11)Molar Refractivity: 69.534 cm3; (12)Molar Volume: 203.396 cm3; (13)Surface Tension: 43.605 dyne/cm; (14)Density: 1.461 g/cm3; (15)Flash Point: 181.649 °C; (16)Enthalpy of Vaporization: 62.442 kJ/mol; (17)Boiling Point: 376.745 °C at 760 mmHg; (18)Vapour Pressure: 0 mmHg at 25°C.
Preparation of 1H-Pyrrolo[2,3-b]pyridine-1-carboxylicacid, 3-bromo-, 1,1-dimethylethyl ester: this chemical can be prepared by 3-bromo-1H-pyrrolo[2,3-b]pyridine and di(tert-butyl) carbonate. This reaction will need reagent BuLi and solvents tetrahydrofuran, hexane. The reaction time is 15 min with reaction temperature of -78 °C. The yield is about 79%.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)n2cc(Br)c1cccnc12
(2)InChI: InChI=1/C12H13BrN2O2/c1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15/h4-7H,1-3H3
(3)InChIKey: LRMPSYYFDWATPN-UHFFFAOYAD