CAS No.30129-51-2,4-Bromopyrazolo[3,4-d]pyrimidine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	30129-51-2
Name:	4-Bromopyrazolo[3,4-d]pyrimidine
Article Data:	2

Formula:	C₅H₃BrN₄
Molecular Weight:	199.01
Synonyms:	2H-Pyrazolo[3,4-d]pyrimidine, 4-bromo-;
Density:	2.036 g/cm³
Boiling Point:	373.1 °C at 760 mmHg
Flash Point:	179.5 °C
PSA:	54.46000
LogP:	1.11540

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Specification

The 4-Bromopyrazolo[3,4-d]pyrimidine, with the CAS registry number of 30129-51-2, is also known as 2H-Pyrazolo[3,4-d]pyrimidine, 4-bromo-. Its molecular formula is C₅H₃BrN₄ and molecular weight is 199.01. What's more, its systematic name is 4-Bromo-1H-pyrazolo[3,4-d]pyrimidine.

Physical properties about the 4-Bromopyrazolo[3,4-d]pyrimidine are: (1)ACD/LogP: 0.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.17; (4)ACD/LogD (pH 7.4): 0.15; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 29.64; (8)ACD/KOC (pH 7.4): 28.14; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 54.46 Å²; (13)Index of Refraction: 1.767; (14)Molar Refractivity: 40.49 cm³; (15)Molar Volume: 97.7 cm³; (16)Surface Tension: 93.2 dyne/cm; (17)Density: 2.036 g/cm³; (18)Flash Point: 179.5 °C; (19)Enthalpy of Vaporization: 59.6 kJ/mol; (20)Boiling Point: 373.1 °C at 760 mmHg; (21)Vapour Pressure: 1.97E-05 mmHg at 25 °C.

Preparation: this chemical can be obtained by 1(2)H-Pyrazolo[3,4-d]pyrimidin-4-ylamine. The reaction needs reagents Br₂, NaNO₂ and solvent H₂O. The reaction time is 2 h with reaction temperature of 0 °C. The yield is about 40 %.

The 4-Bromopyrazolo[3,4-d]pyrimidine can be obtained by 1(2)H-Pyrazolo[3,4-d]pyrimidin-4-ylamine

You can still convert the following datas into molecular structure:
(1) SMILES: c1c2c([nH]n1)ncnc2Br
(2) InChI: InChI=1/C5H3BrN4/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H,7,8,9,10)
(3) InChIKey: HOMHDMLNECTTGL-UHFFFAOYAT