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916258-26-9

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Basic Information
CAS No.: 916258-26-9
Name: 1H-Pyrazolo[3,4-b]pyridine-1-carboxylic acid, 5-broMo-3-(broMoMethyl)-, 1,1-diMethylethyl ester
Molecular Structure:
Molecular Structure of 916258-26-9 (1H-Pyrazolo[3,4-b]pyridine-1-carboxylic acid, 5-broMo-3-(broMoMethyl)-, 1,1-diMethylethyl ester)
Formula: C12H13Br2N3O2
Molecular Weight: 391.062
Synonyms: tert-Butyl 5-bromo-3-(bromomethyl)-1H-pyrazolo[3,4-b]pyridine-1-carboxylate;
Density: 1.8±0.1 g/cm3
Boiling Point: 440.4±55.0 °C at 760 mmHg
Flash Point: 220.1±31.5 °C
PSA: 57.01000
LogP: 3.87190
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Specification

The 1-N-Boc-5-bromo-3-(bromomethyl)-1H-pyrazolo[3,4-b]pyridine, with the CAS registry number 916258-26-9, is also known as tert-Butyl 5-bromo-3-(bromomethyl)-1H-pyrazolo[3,4-b]pyridine-1-carboxylate. This chemical's molecular formula is C12H13Br2N3O2 and molecular weight is 391.06. What's more, its systematic name is 2-Methyl-2-propanyl 5-bromo-3-(bromomethyl)-1H-pyrazolo[3,4-b]pyridine-1-carboxylate.

Physical properties of 1-N-Boc-5-bromo-3-(bromomethyl)-1H-pyrazolo[3,4-b]pyridine are: (1)ACD/LogP: 3.39±0.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.39; (4)ACD/LogD (pH 7.4): 3.39; (5)ACD/BCF (pH 5.5): 221.06; (6)ACD/BCF (pH 7.4): 221.06; (7)ACD/KOC (pH 5.5): 1658.85; (8)ACD/KOC (pH 7.4): 1658.85; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 57.01 Å2; (13)Index of Refraction: 1.646; (14)Molar Refractivity: 80.1±0.5 cm3; (15)Molar Volume: 220.7±7.0 cm3; (16)Polarizability: 31.8±0.5×10-24cm3; (17)Surface Tension: 49.7±7.0 dyne/cm; (18)Density: 1.8±0.1 g/cm3; (19)Flash Point: 220.1±31.5 °C; (20)Enthalpy of Vaporization: 69.7±3.0 kJ/mol; (21)Boiling Point: 440.4±55.0 °C at 760 mmHg; (22)Vapour Pressure: 0.0±1.1 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)n1c2c(cc(cn2)Br)c(n1)CBr
(2)Std. InChI: InChI=1S/C12H13Br2N3O2/c1-12(2,3)19-11(18)17-10-8(9(5-13)16-17)4-7(14)6-15-10/h4,6H,5H2,1-3H3
(3)Std. InChIKey: PFRAHKXBSKFZEE-UHFFFAOYSA-N